ChemFOnt: Showing chemical card for 3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid (CFc000229404)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:05 UTC

Chemfont ID

CFc000229404

Molecule Identification

Common Name

3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid

Definition

8-[3-methyl-2-(pyridin-3-yl)-1H-indol-1-yl]octanoic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 8-[3-methyl-2-(pyridin-3-yl)-1H-indol-1-yl]octanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-[3-Methyl-2-(pyridin-3-yl)-1H-indol-1-yl]octanoate	Generator
3-Methyl-2-(3-pyridyl)-1-indoleoctanoate	Generator

Chemical Formula

C₂₂H₂₆N₂O₂

Average Molecular Weight

350.462

Monoisotopic Molecular Weight

350.199428085

IUPAC Name

8-[3-methyl-2-(pyridin-3-yl)-1H-indol-1-yl]octanoic acid

Traditional Name

8-[3-methyl-2-(pyridin-3-yl)indol-1-yl]octanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(N(CCCCCCCC(O)=O)C2=CC=CC=C12)C1=CN=CC=C1

InChI Identifier

InChI=1S/C22H26N2O2/c1-17-19-11-6-7-12-20(19)24(22(17)18-10-9-14-23-16-18)15-8-4-2-3-5-13-21(25)26/h6-7,9-12,14,16H,2-5,8,13,15H2,1H3,(H,25,26)

InChI Key

CVVKIXNPXDBREE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
3-alkylindole
3-methylindole
N-alkylindole
Indole
Medium-chain fatty acid
Heterocyclic fatty acid
Amino fatty acid
Pyridine
Substituted pyrrole
Benzenoid
Fatty acid
Fatty acyl
Heteroaromatic compound
Pyrrole
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.54	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5.14	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.88 m³·mol⁻¹	ChemAxon
Polarizability	40.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0249870

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid (CFc000229404)

MOL for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

3D MOL for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

3D SDF for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

3D-SDF for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

PDB for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

3D PDB for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

SMILES for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

INCHI for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

Structure for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)

3D Structure for CFc000229404 (3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid)