1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C27H26BrN3O — CID 17004697

IUPAC1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(Cn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26BrN3O/c1-18(2)20-9-7-19(8-10-20)16-31-25-6-4-3-5-24(25)29-27(31)21-15-26(32)30(17-21)23-13-11-22(28)12-14-23/h3-14,18,21H,15-17H2,1-2H3
InChIKeySLPASTHHPNCPDA-UHFFFAOYSA-N
MW488.43 g/mol
LogP6.49
Rot. Bonds5

About 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17004697) has the molecular formula C27H26BrN3O and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17004697
Molecular FormulaC27H26BrN3O
Molecular Weight488.43 g/mol
Exact Mass487.13
IUPAC Name1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccc(Cn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C27H26BrN3O/c1-18(2)20-9-7-19(8-10-20)16-31-25-6-4-3-5-24(25)29-27(31)21-15-26(32)30(17-21)23-13-11-22(28)12-14-23/h3-14,18,21H,15-17H2,1-2H3
InChIKeySLPASTHHPNCPDA-UHFFFAOYSA-N
XLogP6.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-(4-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812436
1-(3,4-dimethylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004330
(4S)-1-(3-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010817
1-(4-chlorophenyl)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889051
(4S)-4-[1-[[4-[(2S)-butan-2-yl]phenyl]methyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 39115890
(4R)-1-(4-methylphenyl)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40504930
(4S)-1-(2-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010943
4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004024
1-(4-bromophenyl)-4-[1-(2-methylbutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17004666
(4S)-1-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792530
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 40698914
1-(4-chlorophenyl)-4-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889061

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17004697) is 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccc(Cn2c(C3CC(=O)N(c4ccc(Br)cc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is SLPASTHHPNCPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O/c1-18(2)20-9-7-19(8-10-20)16-31-25-6-4-3-5-24(25)29-27(31)21-15-26(32)30(17-21)23-13-11-22(28)12-14-23/h3-14,18,21H,15-17H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 488.43 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17004697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).