ChemFOnt: Showing chemical card for 1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester (CFc000232452)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:38 UTC

Chemfont ID

CFc000232452

Molecule Identification

Common Name

1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester

Definition

1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester, also known as GR-113808 or (1-(2-(methylsulfonylamino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GR-113808	ChEBI
GR113808	ChEBI
1H-Indole-3-carboxylate, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester	Generator
1H-Indole-3-carboxylate, 1-methyl-, (1-(2-((methylsulphonyl)amino)ethyl)-4-piperidinyl)methyl ester	Generator
1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulphonyl)amino)ethyl)-4-piperidinyl)methyl ester	Generator
(1-(2-(Methylsulfonylamino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate	HMDB

Chemical Formula

C₁₉H₂₇N₃O₄S

Average Molecular Weight

393.5

Monoisotopic Molecular Weight

393.172227535

IUPAC Name

[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methyl-1H-indole-3-carboxylate

Traditional Name

[1-(2-methanesulfonamidoethyl)piperidin-4-yl]methyl 1-methylindole-3-carboxylate

CAS Registry Number

Not Available

SMILES

CN1C=C(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3

InChI Key

MOZPSIXKYJUTKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) 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 and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
N-alkylindole
Indole
Pyrrole-3-carboxylic acid or derivatives
N-methylpyrrole
Piperidine
Substituted pyrrole
Organic sulfonic acid amide
Organosulfonic acid amide
Benzenoid
Aminosulfonyl compound
Heteroaromatic compound
Vinylogous amide
Sulfonyl
Pyrrole
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

piperidines (CHEBI:73380 )
sulfonamide (CHEBI:73380 )
indolyl carboxylate ester (CHEBI:73380 )

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	0.34 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	7.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.33 m³·mol⁻¹	ChemAxon
Polarizability	43.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252924

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

GR-113,808

METLIN ID

Not Available

PubChem Compound

119376

PDB ID

Not Available

ChEBI ID

73380

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester (CFc000232452)

MOL for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

3D MOL for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

3D SDF for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

3D-SDF for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

PDB for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

3D PDB for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

SMILES for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

INCHI for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

Structure for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)

3D Structure for CFc000232452 (1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester)