ChemFOnt: Showing chemical card for 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid (CFc000226339)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:30 UTC

Chemfont ID

CFc000226339

Molecule Identification

Common Name

5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid

Definition

5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid, also known as 5H6mi2c or HMICA, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a significant number of articles have been published on 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-6-methoxy-1H-indole-2-carboxylate	Generator
5-Hydroxy-6-methoxy-2-indolecarboxylic acid	HMDB
5-Hydroxy-6-methoxy-2-indolylcarboxylic acid	HMDB
5H6MI2c	HMDB
HMICA	HMDB

Chemical Formula

C₁₀H₉NO₄

Average Molecular Weight

207.185

Monoisotopic Molecular Weight

207.053157774

IUPAC Name

5-hydroxy-6-methoxy-1H-indole-2-carboxylic acid

Traditional Name

5-hydroxy-6-methoxy-1H-indole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C=C(NC2=C1)C(O)=O

InChI Identifier

InChI=1S/C10H9NO4/c1-15-9-4-6-5(3-8(9)12)2-7(11-6)10(13)14/h2-4,11-12H,1H3,(H,13,14)

InChI Key

FWKJNOVLYWGWCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Hydroxyindole
Indole
Anisole
Pyrrole-2-carboxylic acid
Pyrrole-2-carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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	1.53 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.19	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	5.11	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.72 m³·mol⁻¹	ChemAxon
Polarizability	20.21 Å³	ChemAxon
Number of Rings	2	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

HMDB0246803

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

141154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160640

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid (CFc000226339)

MOL for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

3D MOL for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

3D SDF for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

3D-SDF for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

PDB for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

3D PDB for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

SMILES for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

INCHI for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

Structure for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)

3D Structure for CFc000226339 (5-Hydroxy-6-methoxy-1h-indole-2-carboxylic acid)