ChemFOnt: Showing chemical card for 3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid (CFc000163558)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:29 UTC

Chemfont ID

CFc000163558

Molecule Identification

Common Name

3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid

Definition

3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on 3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1H-indol-3-yl)-3-(Sulfooxy)propanoate	Generator
3-(1H-indol-3-yl)-3-(Sulphooxy)propanoate	Generator
3-(1H-indol-3-yl)-3-(Sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₁H₁₁NO₆S

Average Molecular Weight

285.27

Monoisotopic Molecular Weight

285.030708252

IUPAC Name

3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid

Traditional Name

3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(OS(O)(=O)=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C11H11NO6S/c13-11(14)5-10(18-19(15,16)17)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12H,5H2,(H,13,14)(H,15,16,17)

InChI Key

IHVBBQNIRYCGFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	0.76 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	1.13	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.41 m³·mol⁻¹	ChemAxon
Polarizability	25.64 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

HMDB0183153

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-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid (CFc000163558)

MOL for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D MOL for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D SDF for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

PDB for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D PDB for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

SMILES for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

INCHI for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

Structure for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)

3D Structure for CFc000163558 (3-(1H-indol-3-yl)-3-(sulfooxy)propanoic acid)