ChemFOnt: Showing chemical card for 3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid (CFc000161423)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:50:41 UTC

Chemfont ID

CFc000161423

Molecule Identification

Common Name

3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid

Definition

3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on 3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(6-Hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoate	Generator
3-(6-Hydroxy-1H-indol-3-yl)-2-(sulphooxy)propanoate	Generator
3-(6-Hydroxy-1H-indol-3-yl)-2-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₁H₁₁NO₇S

Average Molecular Weight

301.27

Monoisotopic Molecular Weight

301.025622872

IUPAC Name

3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid

Traditional Name

3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CNC2=C1C=CC(O)=C2)OS(O)(=O)=O

InChI Identifier

InChI=1S/C11H11NO7S/c13-7-1-2-8-6(5-12-9(8)4-7)3-10(11(14)15)19-20(16,17)18/h1-2,4-5,10,12-13H,3H2,(H,14,15)(H,16,17,18)

InChI Key

ZWJKNSBVAKZUTI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
3-alkylindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Organic sulfuric acid or derivatives
Azacycle
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
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	0.86 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	1.03	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.52 m³·mol⁻¹	ChemAxon
Polarizability	26.84 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

HMDB0181015

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 3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid (CFc000161423)

MOL for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

3D MOL for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

3D SDF for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

3D-SDF for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

PDB for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

3D PDB for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

SMILES for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

INCHI for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

Structure for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)

3D Structure for CFc000161423 (3-(6-hydroxy-1H-indol-3-yl)-2-(sulfooxy)propanoic acid)