ChemFOnt: Showing chemical card for (2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid (CFc000141645)

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

CFc000141645

Molecule Identification

Common Name

(2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid

Definition

(2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic 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 (2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3-(6-Hydroxy-1H-indol-2-yl)prop-2-enoate	Generator

Chemical Formula

C₁₁H₉NO₃

Average Molecular Weight

203.197

Monoisotopic Molecular Weight

203.058243154

IUPAC Name

(2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid

Traditional Name

(2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC2=C(N1)C=C(O)C=C2)C(O)=O

InChI Identifier

InChI=1S/C11H9NO3/c13-9-3-1-7-5-8(2-4-11(14)15)12-10(7)6-9/h1-6,12-13H,(H,14,15)/b4-2+

InChI Key

FFMIKTYDRJXOGI-DUXPYHPUSA-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
Indole
1-hydroxy-2-unsubstituted benzenoid
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
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	0.27 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.85	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56 m³·mol⁻¹	ChemAxon
Polarizability	20.82 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

HMDB0161237

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 (2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid (CFc000141645)

MOL for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

3D MOL for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

3D SDF for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

3D-SDF for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

PDB for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

3D PDB for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

SMILES for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

INCHI for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

Structure for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)

3D Structure for CFc000141645 ((2E)-3-(6-hydroxy-1H-indol-2-yl)prop-2-enoic acid)