ChemFOnt: Showing chemical card for 4,5-dihydroxy-1H-indole-3-carboxylic acid (CFc000141816)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:23 UTC

Chemfont ID

CFc000141816

Molecule Identification

Common Name

4,5-dihydroxy-1H-indole-3-carboxylic acid

Definition

SCHEMBL6838151 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 very few articles have been published on SCHEMBL6838151.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₇NO₄

Average Molecular Weight

193.158

Monoisotopic Molecular Weight

193.037507709

IUPAC Name

4,5-dihydroxy-1H-indole-3-carboxylic acid

Traditional Name

4,5-dihydroxy-1H-indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CNC2=C1C(O)=C(O)C=C2

InChI Identifier

InChI=1S/C9H7NO4/c11-6-2-1-5-7(8(6)12)4(3-10-5)9(13)14/h1-3,10-12H,(H,13,14)

InChI Key

YDYQFPRQKJUWKT-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
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-3-carboxylic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.42 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.12	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.36 m³·mol⁻¹	ChemAxon
Polarizability	17.73 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

HMDB0161408

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69912605

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,5-dihydroxy-1H-indole-3-carboxylic acid (CFc000141816)

MOL for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

3D MOL for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

3D SDF for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

3D-SDF for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

PDB for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

3D PDB for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

SMILES for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

INCHI for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

Structure for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)

3D Structure for CFc000141816 (4,5-dihydroxy-1H-indole-3-carboxylic acid)