ChemFOnt: Showing chemical card for 2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid (CFc000158587)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:59 UTC

Chemfont ID

CFc000158587

Molecule Identification

Common Name

2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid

Definition

2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic 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 a significant number of articles have been published on 2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2,3,4,5-Tetrahydroxy-3H-indol-3-yl)acetate	Generator

Chemical Formula

C₁₀H₉NO₆

Average Molecular Weight

239.183

Monoisotopic Molecular Weight

239.042987014

IUPAC Name

2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid

Traditional Name

(2,3,4,5-tetrahydroxyindol-3-yl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1(O)C(O)=NC2=C1C(O)=C(O)C=C2

InChI Identifier

InChI=1S/C10H9NO6/c12-5-2-1-4-7(8(5)15)10(17,3-6(13)14)9(16)11-4/h1-2,12,15,17H,3H2,(H,11,16)(H,13,14)

InChI Key

UKYVWSZLEUDLNE-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
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic carboximidic acid
Tertiary alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	6.82 g/L	ALOGPS
logP	0.1	ALOGPS
logP	0.27	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.39 m³·mol⁻¹	ChemAxon
Polarizability	21.16 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

HMDB0178179

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid (CFc000158587)

MOL for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

3D MOL for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

3D SDF for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

3D-SDF for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

PDB for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

3D PDB for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

SMILES for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

INCHI for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

Structure for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)

3D Structure for CFc000158587 (2-(2,3,4,5-tetrahydroxy-3H-indol-3-yl)acetic acid)