ChemFOnt: Showing chemical card for 2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid (CFc000143944)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:21:45 UTC

Chemfont ID

CFc000143944

Molecule Identification

Common Name

2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid

Definition

2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-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 a significant number of articles have been published on 2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₁₁H₁₁ClN₂O₃

Average Molecular Weight

254.67

Monoisotopic Molecular Weight

254.0458199

IUPAC Name

2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid

Traditional Name

2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=C1C(O)=CC(Cl)=C2)C(O)=O

InChI Identifier

InChI=1S/C11H11ClN2O3/c12-6-2-8-10(9(15)3-6)5(4-14-8)1-7(13)11(16)17/h2-4,7,14-15H,1,13H2,(H,16,17)

InChI Key

LNEGUBWFPFEDLX-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
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Hydroxyindole
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Substituted pyrrole
Aryl chloride
Benzenoid
Aryl halide
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen 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	1.59 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-0.79	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.99 m³·mol⁻¹	ChemAxon
Polarizability	24.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0163536

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

164872825

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid (CFc000143944)

MOL for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

3D MOL for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

3D SDF for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

3D-SDF for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

PDB for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

3D PDB for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

SMILES for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

INCHI for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

Structure for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)

3D Structure for CFc000143944 (2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid)