[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone

C28H28BrN3O — CID 118127742

IUPAC[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c1
InChIInChI=1S/C28H28BrN3O/c1-17-11-12-21(20-9-6-5-7-10-20)22(15-17)26(33)32-14-8-13-28(32,4)27-30-24-16-23(29)18(2)19(3)25(24)31-27/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,30,31)/t28-/m0/s1
InChIKeyZMKWWPVVAQCJOU-NDEPHWFRSA-N
MW502.46 g/mol
LogP7.07
Rot. Bonds3

About [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone

[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone (PubChem CID 118127742) has the molecular formula C28H28BrN3O and a molecular weight of 502.46 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
PubChem CID118127742
Molecular FormulaC28H28BrN3O
Molecular Weight502.46 g/mol
Exact Mass501.14
IUPAC Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c1
InChIInChI=1S/C28H28BrN3O/c1-17-11-12-21(20-9-6-5-7-10-20)22(15-17)26(33)32-14-8-13-28(32,4)27-30-24-16-23(29)18(2)19(3)25(24)31-27/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,30,31)/t28-/m0/s1
InChIKeyZMKWWPVVAQCJOU-NDEPHWFRSA-N
XLogP7.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone 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 [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone?
The IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone (CID 118127742) is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone is Cc1ccc(-c2ccccc2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone?
The InChIKey is ZMKWWPVVAQCJOU-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28BrN3O/c1-17-11-12-21(20-9-6-5-7-10-20)22(15-17)26(33)32-14-8-13-28(32,4)27-30-24-16-23(29)18(2)19(3)25(24)31-27/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,30,31)/t28-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone?
[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone has a molecular weight of 502.46 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-phenylphenyl)methanone is sourced from PubChem (CID 118127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).