ChemFOnt: Showing chemical card for 3-(1H-Indol-3-yl)-2-propenoic acid (CFc000332945)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:34 UTC

Chemfont ID

CFc000332945

Molecule Identification

Common Name

3-(1H-Indol-3-yl)-2-propenoic acid

Definition

Major auxin from roots of Lens culinaris (lentil) A natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate. 3-(1H-Indol-3-yl)-2-propenoic acid is found in lentils and pulses.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₁H₉NO₂

Average Molecular Weight

187.1947

Monoisotopic Molecular Weight

187.063328537

IUPAC Name

(2Z)-3-(1H-indol-3-yl)prop-2-enoic acid

Traditional Name

(2Z)-3-(1H-indol-3-yl)prop-2-enoic acid

CAS Registry Number

1204-06-4

SMILES

OC(=O)\C=C/C1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5-

InChI Key

PLVPPLCLBIEYEA-WAYWQWQTSA-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
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB00734)

Food

Pulse

Lentil

Lentils (FooDB: FOOD00098)

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.23	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.15 m³·mol⁻¹	ChemAxon
Polarizability	19.38 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000938

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

5355219

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)-2-propenoic acid (CFc000332945)

MOL for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

3D MOL for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

3D SDF for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

3D-SDF for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

PDB for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

3D PDB for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

SMILES for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

INCHI for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

Structure for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)

3D Structure for CFc000332945 (3-(1H-Indol-3-yl)-2-propenoic acid)