ContaminantDB: Pindolol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:59 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016832

Identification

Common Name

Pindolol

Class

Small Molecule

Description

A moderately lipophilic beta blocker (adrenergic beta-antagonists). It is non-cardioselective and has intrinsic sympathomimetic actions, but little membrane-stabilizing activity. (From Martindale, The Extra Pharmocopoeia, 30th ed, p638)

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1H-indol-4-Yloxy)-3-(isopropylamino)propan-2-ol	ChEBI
1-(1H-indol-4-Yloxy)-3-(propan-2-ylamino)-propan-2-ol	ChEBI
1-(1H-indol-4-Yloxy)-3-[(1-methylethyl)amino]propan-2-ol	ChEBI
4-(2-Hydroxy-3-isopropylaminopropoxy)-indole	ChEBI
Betapindol	ChEBI
Blockin L	ChEBI
Blocklin L	ChEBI
Blocklin-L	ChEBI
Calvisken	ChEBI
Cardilate	ChEBI
Carvisken	ChEBI
Decreten	ChEBI
Durapindol	ChEBI
Glauco-visken	ChEBI
Pectobloc	ChEBI
Pinbetol	ChEBI
Pindololum	ChEBI
Prinodolol	ChEBI
Pynastin	ChEBI
Visken	ChEBI
Cardilic acid	Generator
LB 46	HMDB
LB-46	HMDB
Prindolol	HMDB

Chemical Formula

C₁₄H₂₀N₂O₂

Average Molecular Mass

248.321 g/mol

Monoisotopic Mass

248.152 g/mol

CAS Registry Number

13523-86-9

IUPAC Name

1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

Traditional Name

1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol

SMILES

CC(C)NCC(O)COC1=CC=CC2=C1C=CN2

InChI Identifier

InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3

InChI Key

JZQKKSLKJUAGIC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Alkyl aryl ether
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary alcohol
1,2-aminoalcohol
Azacycle
Secondary amine
Ether
Secondary aliphatic amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:8214 )
secondary amine (CHEBI:8214 )

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	0.86 g/L	ALOGPS
logP	2.17	ALOGPS
logP	1.69	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	57.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.46 m³·mol⁻¹	ChemAxon
Polarizability	28.27 Å³	ChemAxon
Number of Rings	2	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	splash10-001i-9810000000-7bc0638a69aba25ecb87	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0089-9600000000-8fd11cc5a2fed5384868	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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 (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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01b9-2900000000-e773b852c7d4839b531d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01c3-1900000000-97bebf43acd96bd5cf5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01ba-0920000000-9c68ad2e49235b630737	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-01b9-0900000000-e0edd57b20d4dcecb440	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-1690000000-c5bffa0f5938ebc6de4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-015c-0900000000-7208a6ab59379bc60e74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-01b9-0900000000-762d3fea483c879a01e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-01b9-2900000000-de1a6711be132a9bc406	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-007p-0900000000-c7b76abb87f901266e0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-0900000000-8b95aec2199af320261b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-01c3-1900000000-97bebf43acd96bd5cf5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0890000000-a3c20cc0c0efe2b51cfd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-9425d68d4cc59a32a43c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-01ba-0920000000-7f7959d21664f3e06a2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1490000000-8f45ac285bc25d656996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00yi-7940000000-9107bd061a82704636c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-060r-9400000000-da4f9e474bae11b0421c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-1790000000-f688d386b1973d57f378	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-cdd2bc6227637ee1b1fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2900000000-5d0d9df543fddaa5d1b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-29275e6bc02f599a2d5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4890000000-dae8e1ddd1e40cf91067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9300000000-f3f457ae6618e846a110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0940000000-e2efd23ab9a55ae84789	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-3f95741c34f2779419f4	Spectrum