ChemFOnt: Showing chemical card for 3-hydroxy-3-(1H-indol-2-yl)propanoic acid (CFc000141649)

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

CFc000141649

Molecule Identification

Common Name

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

Definition

3-hydroxy-3-(1H-indol-2-yl)propanoic acid belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 3-hydroxy-3-(1H-indol-2-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₁H₁₁NO₃

Average Molecular Weight

205.213

Monoisotopic Molecular Weight

205.073893218

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(CC(O)=O)C1=CC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C11H11NO3/c13-10(6-11(14)15)9-5-7-3-1-2-4-8(7)12-9/h1-5,10,12-13H,6H2,(H,14,15)

InChI Key

QVKNLJWLRNVIQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Indole
Beta-hydroxy acid
Hydroxy acid
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Aromatic alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	2.24 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-3.3	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	3	ChemAxon
Refractivity	54.29 m³·mol⁻¹	ChemAxon
Polarizability	20.63 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

HMDB0161241

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26958789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129976630

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-3-(1H-indol-2-yl)propanoic acid (CFc000141649)

MOL for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

3D MOL for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

3D SDF for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

3D-SDF for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

PDB for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

3D PDB for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

SMILES for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

INCHI for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

Structure for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)

3D Structure for CFc000141649 (3-hydroxy-3-(1H-indol-2-yl)propanoic acid)