ChemFOnt: Showing chemical card for 3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid (CFc000237440)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:48 UTC

Chemfont ID

CFc000237440

Molecule Identification

Common Name

3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid

Definition

3-(2-aminopropyl)-1H-indole-1-carboxylic acid belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Based on a literature review a significant number of articles have been published on 3-(2-aminopropyl)-1H-indole-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Aminopropyl)-1H-indole-1-carboxylate	Generator
3-[(2R)-2-Aminopropyl]indole-1-carboxylate	Generator

Chemical Formula

C₁₂H₁₄N₂O₂

Average Molecular Weight

218.256

Monoisotopic Molecular Weight

218.105527699

IUPAC Name

3-(2-aminopropyl)-1H-indole-1-carboxylic acid

Traditional Name

3-(2-aminopropyl)indole-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(N)CC1=CN(C(O)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H14N2O2/c1-8(13)6-9-7-14(12(15)16)11-5-3-2-4-10(9)11/h2-5,7-8H,6,13H2,1H3,(H,15,16)

InChI Key

INMMDWHNQTVWFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids

Alternative Parents

Substituents

Indolecarboxylic acid
3-alkylindole
Indole
Pyrrole-1-carboxylic acid
Pyrrole-1-carboxylic acid or derivatives
Aralkylamine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.57	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.92 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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

HMDB0257916

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10696621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20340960

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid (CFc000237440)

MOL for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

3D MOL for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

3D SDF for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

3D-SDF for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

PDB for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

3D PDB for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

SMILES for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

INCHI for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

Structure for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)

3D Structure for CFc000237440 (3-[(2R)-2-Aminopropyl]indole-1-carboxylic acid)