(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C24H22Cl2FN3O3 — CID 130322522

IUPAC(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Cl)ccc12
InChIInChI=1S/C24H22Cl2FN3O3/c1-14(31)18-12-29(21-10-16(25)7-8-17(18)21)13-22(32)30-9-3-6-20(30)24(33)28-11-15-4-2-5-19(26)23(15)27/h2,4-5,7-8,10,12,20H,3,6,9,11,13H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyPPCKAMQNCRKMBW-FQEVSTJZSA-N
MW490.36 g/mol
LogP4.60
Rot. Bonds6

About (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 130322522) has the molecular formula C24H22Cl2FN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID130322522
Molecular FormulaC24H22Cl2FN3O3
Molecular Weight490.36 g/mol
Exact Mass489.10
IUPAC Name(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Cl)ccc12
InChIInChI=1S/C24H22Cl2FN3O3/c1-14(31)18-12-29(21-10-16(25)7-8-17(18)21)13-22(32)30-9-3-6-20(30)24(33)28-11-15-4-2-5-19(26)23(15)27/h2,4-5,7-8,10,12,20H,3,6,9,11,13H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyPPCKAMQNCRKMBW-FQEVSTJZSA-N
XLogP4.60
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 129106692
(2S)-1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130327918
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
(2S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322860
methyl 2-[3-carbamoyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxyacetate
CID 123234145
1-[2-[3-acetyl-5-(pyridin-2-ylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123358984
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 129106639
(2S,3aS,7aS)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 118323480
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(2H-tetrazol-5-ylmethyl)carbamate
CID 130323415
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 130322522) is (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Cl)ccc12.
What is the InChIKey of (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PPCKAMQNCRKMBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O3/c1-14(31)18-12-29(21-10-16(25)7-8-17(18)21)13-22(32)30-9-3-6-20(30)24(33)28-11-15-4-2-5-19(26)23(15)27/h2,4-5,7-8,10,12,20H,3,6,9,11,13H2,1H3,(H,28,33)/t20-/m0/s1.
What are the key properties of (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 490.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130322522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).