ChemFOnt: Showing chemical card for 3-(1H-indol-2-yl)oxirane-2-carboxylic acid (CFc000141646)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:09 UTC

Chemfont ID

CFc000141646

Molecule Identification

Common Name

3-(1H-indol-2-yl)oxirane-2-carboxylic acid

Definition

3-(1H-indol-2-yl)oxirane-2-carboxylic acid belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on 3-(1H-indol-2-yl)oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1H-indol-2-yl)Oxirane-2-carboxylate	Generator

Chemical Formula

C₁₁H₉NO₃

Average Molecular Weight

203.197

Monoisotopic Molecular Weight

203.058243154

IUPAC Name

3-(1H-indol-2-yl)oxirane-2-carboxylic acid

Traditional Name

3-(1H-indol-2-yl)oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1OC1C1=CC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C11H9NO3/c13-11(14)10-9(15-10)8-5-6-3-1-2-4-7(6)12-8/h1-5,9-10,12H,(H,13,14)

InChI Key

OHGZSPPIANMPAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Azacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen 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	2.98 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.45	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.12 m³·mol⁻¹	ChemAxon
Polarizability	20.36 Å³	ChemAxon
Number of Rings	3	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

HMDB0161238

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-2-yl)oxirane-2-carboxylic acid (CFc000141646)

MOL for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

3D MOL for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

3D SDF for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

3D-SDF for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

PDB for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

3D PDB for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

SMILES for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

INCHI for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

Structure for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)

3D Structure for CFc000141646 (3-(1H-indol-2-yl)oxirane-2-carboxylic acid)