ContaminantDB: Linopirdine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:02:36 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018171

Identification

Common Name

Linopirdine

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3,3-Dipyridylmethyl-1-phenyl-2-indolinone	MeSH
DuP-996	MeSH
3,3-Bis(4-pyridylmethyl)-1-phenylindolin-2-one	MeSH
DuP 996	MeSH
Linopirdine	MeSH

Chemical Formula

C₂₆H₂₁N₃O

Average Molecular Mass

391.474 g/mol

Monoisotopic Mass

391.168 g/mol

CAS Registry Number

105431-72-9

IUPAC Name

1-phenyl-3,3-bis[(pyridin-4-yl)methyl]-2,3-dihydro-1H-indol-2-one

Traditional Name

linopirdine

SMILES

O=C1N(C2=CC=CC=C2C1(CC1=CC=NC=C1)CC1=CC=NC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2

InChI Key

YEJCDKJIEMIWRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Monocyclic benzene moiety
Pyridine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:34823 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

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	0.0019 g/L	ALOGPS
logP	3.49	ALOGPS
logP	4.41	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	5.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.63 m³·mol⁻¹	ChemAxon
Polarizability	41.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-8489000000-c910a42b0f7bb9c071d3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00di-4790000000-dc2de63175e77d9642cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0uk9-2394000000-3aacc997a328a33b28ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-0029000000-42da3f807bfa9d739d26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0fka-2394000000-3d83fcab8a361968eb7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-4790000000-dc2de63175e77d9642cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0uk9-2394000000-3aacc997a328a33b28ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fdo-3069000000-bc552e4235fec96a6555	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-396f1d01b611951d8c0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0119000000-64e15f3125366788d223	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016v-9612000000-9e078b5c51f4a9285562	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-211dd6c8fdad962e0d78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-b3af5078331824fcee31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xv-4359000000-fee8625f4efde1ed5602	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-45fd988f0c3558f4066e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1009000000-5738c56427327218a4fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-2679000000-849863d8ffae09282fab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-1bcf9bb1d24a060f28e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1009000000-e99ae6d6fb6967de8433	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-3809000000-a9c2c1ed1c9480f5fba2	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

DB13806

HMDB ID

Not Available

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

Not Available

Wikipedia Link

Linopirdine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3932

Kegg Compound ID

C13780

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Linopirdine (CHEM018171)

Structure for CHEM018171: Linopirdine