ContaminantDB: Indinavir

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (27)XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:19:10 UTC

Update Date

2026-08-22 11:55:59 UTC

Accession Number

CHEM022073

Identification

Common Name

Indinavir

Class

Small Molecule

Description

Indinavir is an organic compound with the chemical formula C36H47N5O4. Indinavir belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 613.79 g/mol, Indinavir is a heavy molecule. This compound acts as an inhibitor of the Pol polyprotein and the Gag-Pol polyprotein (gag-pol). It is found in or released from two recorded sources: electrical and electronic equipment antennas, as well as healthcare, pharmaceuticals, and veterinary products specifically used as antivirals. The recorded route of exposure for Indinavir is oral.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide	ChEBI
Compound J	HMDB
Indinavir sulfate	HMDB
Indinavir sulphate	HMDB
Sulfate, indinavir	HMDB
Crixivan	HMDB
Indinavir, sulfate (1:1)	HMDB

Chemical Formula

C₃₆H₄₇N₅O₄

Average Molecular Mass

613.790 g/mol

Monoisotopic Mass

613.363 g/mol

CAS Registry Number

150378-17-9

IUPAC Name

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-[(pyridin-3-yl)methyl]piperazine-2-carboxamide

Traditional Name

indinavir

SMILES

CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

InChI Identifier

InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

InChI Key

CBVCZFGXHXORBI-PXQQMZJSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Indane
Piperazine-2-carboxamide
N-alkylpiperazine
Aralkylamine
Monocyclic benzene moiety
1,4-diazinane
Fatty amide
N-acyl-amine
Piperazine
Pyridine
Benzenoid
Fatty acyl
Heteroaromatic compound
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
1,2-aminoalcohol
Carboxamide group
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Organic oxide
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid diamide (CHEBI:44032 )
N-(2-hydroxyethyl)piperazine (CHEBI:44032 )
piperazinecarboxamide (CHEBI:44032 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Indinavir Action Pathway	SMP0125928	Not Available
Indinavir Drug Metabolism Action Pathway	SMP0142686	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.89 m³·mol⁻¹	ChemAxon
Polarizability	68.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1211090000-aee08bb3c9ef87a0acf4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000i-3211092000-36b8e404b5cfe0ac046b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Indinavir,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-00kf-5900000000-0ccde61bfe633bf9451a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0002-9300000000-b8a90d62e5fed6f010ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0002-9200000000-27e0f7f91790fbd4fba9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-004l-3950000000-0da0cd39287fa3f11e46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014l-8900000000-2222fc0b57bf628a03cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0000109000-58ad472b2914d6e755ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0002-9200000000-ce36907c20d23c96c415	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014l-9600000000-81e67c4b27f0ec9d70f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0213900000-a6efc60b906ca1c12d1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0002-9410100000-c905e03c6f9b929c5f7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0000109000-1232ce30958e8ec76485	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0011739000-d99e4e3b567e9ebd21d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004l-3950000000-e8ddc2d6e01d42b3005a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-03di-0000219000-d790b02b06a38e0bd502	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-0290200000-a45f58b59fdb09039264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00kf-5900000000-a2901f5541de67cf346d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000191000-769ef981dca95f303b4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0201790000-70d717f0a93dda0c5722	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-1809500000-38c1220bd9037cd11991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1010169000-5221ba3b3cbe578efdfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-024l-5150292000-e6d8250795737b1ed8d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9311000000-e977c5c7c05bce6c0fb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0200369000-adb46447701b0d6d8f7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qd-4915685000-bd025d6d8af5c6bee041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l7-7924730000-19dfda4e7fb3754674ce	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB00224

HMDB ID

HMDB0014369

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Indinavir (CHEM022073)

Structure for CHEM022073: Indinavir