(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide

C23H22ClFN4O3 — CID 134202795

IUPAC(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)n1cc(NC(=O)[C@@H]2CCCN2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C23H22ClFN4O3/c1-14(30)29-13-18(16-7-2-3-9-19(16)29)27-22(31)20-10-5-11-28(20)23(32)26-12-15-6-4-8-17(24)21(15)25/h2-4,6-9,13,20H,5,10-12H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1
InChIKeyPHYWAEDQQAQNMJ-FQEVSTJZSA-N
MW456.91 g/mol
LogP4.41
Rot. Bonds4

About (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 134202795) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID134202795
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)n1cc(NC(=O)[C@@H]2CCCN2C(=O)NCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C23H22ClFN4O3/c1-14(30)29-13-18(16-7-2-3-9-19(16)29)27-22(31)20-10-5-11-28(20)23(32)26-12-15-6-4-8-17(24)21(15)25/h2-4,6-9,13,20H,5,10-12H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1
InChIKeyPHYWAEDQQAQNMJ-FQEVSTJZSA-N
XLogP4.41
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide 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

(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 118322398
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-(diethylamino)-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322399
(2S)-1-N-(1-carbamoyl-6-prop-2-enoxyindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 130322441
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-fluorophenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322318
1-N-benzyl-2-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219746
1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylindole-3-carboxamide
CID 130322850
(2S,5R)-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-(methoxymethyl)-1-N-[1-(methylcarbamoyl)indol-3-yl]pyrrolidine-1,2-dicarboxamide
CID 130322813
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 130322319
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
(2S)-1-[2-(3-acetyl-6-chloroindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 130322522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide (CID 134202795) is (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide is CC(=O)n1cc(NC(=O)[C@@H]2CCCN2C(=O)NCc2cccc(Cl)c2F)c2ccccc21.
What is the InChIKey of (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is PHYWAEDQQAQNMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-14(30)29-13-18(16-7-2-3-9-19(16)29)27-22(31)20-10-5-11-28(20)23(32)26-12-15-6-4-8-17(24)21(15)25/h2-4,6-9,13,20H,5,10-12H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1.
What are the key properties of (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 456.91 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 134202795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).