1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

C30H29BrClN3O3S — CID 66754210

IUPAC1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(C(=O)N[C@@H](C)CO)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C30H29BrClN3O3S/c1-18-3-10-23(11-4-18)39-30(29(38)34-19(2)17-36)14-27(37)35(16-20-5-7-21(31)8-6-20)28(30)25-15-33-26-13-22(32)9-12-24(25)26/h3-13,15,19,28,33,36H,14,16-17H2,1-2H3,(H,34,38)/t19-,28?,30?/m0/s1
InChIKeyONCLWTKEGSLHPB-AKQMCTAZSA-N
MW627.00 g/mol
LogP6.39
Rot. Bonds8

About 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 66754210) has the molecular formula C30H29BrClN3O3S and a molecular weight of 627.00 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
PubChem CID66754210
Molecular FormulaC30H29BrClN3O3S
Molecular Weight627.00 g/mol
Exact Mass625.08
IUPAC Name1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(C(=O)N[C@@H](C)CO)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C30H29BrClN3O3S/c1-18-3-10-23(11-4-18)39-30(29(38)34-19(2)17-36)14-27(37)35(16-20-5-7-21(31)8-6-20)28(30)25-15-33-26-13-22(32)9-12-24(25)26/h3-13,15,19,28,33,36H,14,16-17H2,1-2H3,(H,34,38)/t19-,28?,30?/m0/s1
InChIKeyONCLWTKEGSLHPB-AKQMCTAZSA-N
XLogP6.39
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (CID 66754210) is 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(SC2(C(=O)N[C@@H](C)CO)CC(=O)N(Cc3ccc(Br)cc3)C2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ONCLWTKEGSLHPB-AKQMCTAZSA-N. The full InChI is InChI=1S/C30H29BrClN3O3S/c1-18-3-10-23(11-4-18)39-30(29(38)34-19(2)17-36)14-27(37)35(16-20-5-7-21(31)8-6-20)28(30)25-15-33-26-13-22(32)9-12-24(25)26/h3-13,15,19,28,33,36H,14,16-17H2,1-2H3,(H,34,38)/t19-,28?,30?/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 627.00 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 66754210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).