ChemFOnt: Showing chemical card for alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid (CFc000019240)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:07 UTC

Chemfont ID

CFc000019240

Molecule Identification

Common Name

alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid

Definition

alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid is found in nuts. alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid is a constituent of the skins of peanuts (Arachis hypogaea).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Hydroxy-1-methyl-1H-indole-3-propanoate	Generator
a-Hydroxy-1-methyl-1H-indole-3-propanoic acid	Generator
alpha-Hydroxy-1-methyl-1H-indole-3-propanoate	Generator
Α-hydroxy-1-methyl-1H-indole-3-propanoate	Generator
Α-hydroxy-1-methyl-1H-indole-3-propanoic acid	Generator
2-Hydroxy-3-(1-methylindolyl)propanoic acid	HMDB
2-Hydroxy-3-(1-methyl-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₁₂H₁₃NO₃

Average Molecular Weight

219.2365

Monoisotopic Molecular Weight

219.089543287

IUPAC Name

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

Traditional Name

2-hydroxy-3-(1-methylindol-3-yl)propanoic acid

CAS Registry Number

None

SMILES

CN1C=C(CC(O)C(O)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H13NO3/c1-13-7-8(6-11(14)12(15)16)9-4-2-3-5-10(9)13/h2-5,7,11,14H,6H2,1H3,(H,15,16)

InChI Key

ICSFHZYTTBEENT-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
N-alkylindole
3-alkylindole
Indole
Alpha-hydroxy acid
Hydroxy acid
N-methylpyrrole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038338)
Cytoplasm (HMDB: HMDB0038338)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038338)

Source

Exogenous

Exogenous (HMDB: HMDB0038338)

Food

Food (HMDB: HMDB0038338)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038338)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038338)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.51	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.44 m³·mol⁻¹	ChemAxon
Polarizability	22.86 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

HMDB0038338

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017673

KNApSAcK ID

Not Available

Chemspider ID

35014549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84128291

PDB ID

Not Available

ChEBI ID

166550

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid (CFc000019240)

MOL for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

3D MOL for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

3D SDF for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

3D-SDF for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

PDB for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

3D PDB for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

SMILES for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

INCHI for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

Structure for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)

3D Structure for CFc000019240 (alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid)