ChemFOnt: Showing chemical card for 9H-Pyrido[3,4-b]indole-3-carboxylic acid (CFc000229171)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:39 UTC

Chemfont ID

CFc000229171

Molecule Identification

Common Name

9H-Pyrido[3,4-b]indole-3-carboxylic acid

Definition

9H-Pyrido[3,4-b]indole-3-carboxylic acid, also known as beta-carboline carboxylic acid, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review a small amount of articles have been published on 9H-Pyrido[3,4-b]indole-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9H-Pyrido[3,4-b]indole-3-carboxylate	Generator
9H-Pyrido(3,4-b)indole-3-carboxylic acid	MeSH
beta-Carboline carboxylic acid	MeSH
Carboline-3-carboxylic acid	MeSH

Chemical Formula

C₁₂H₈N₂O₂

Average Molecular Weight

212.208

Monoisotopic Molecular Weight

212.058577506

IUPAC Name

9H-pyrido[3,4-b]indole-3-carboxylic acid

Traditional Name

9H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=NC=C2NC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C12H8N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-6,14H,(H,15,16)

InChI Key

ARLVFKCLBYUINL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Indole
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
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	0.21 g/L	ALOGPS
logP	2.28	ALOGPS
logP	0.68	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.37	ChemAxon
pKa (Strongest Basic)	5.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.2 m³·mol⁻¹	ChemAxon
Polarizability	21.47 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	No	ChemAxon

External Links

HMDB ID

HMDB0249637

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00050461

Chemspider ID

151273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173262

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9H-Pyrido[3,4-b]indole-3-carboxylic acid (CFc000229171)

MOL for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

3D MOL for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

3D SDF for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

3D-SDF for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

PDB for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

3D PDB for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

SMILES for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

INCHI for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

Structure for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)

3D Structure for CFc000229171 (9H-Pyrido[3,4-b]indole-3-carboxylic acid)