4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

C25H22BrN3O2 — CID 17003652

IUPAC4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccccc1N1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CC1=O
InChIInChI=1S/C25H22BrN3O2/c1-31-23-12-5-4-11-22(23)28-16-18(14-24(28)30)25-27-20-9-2-3-10-21(20)29(25)15-17-7-6-8-19(26)13-17/h2-13,18H,14-16H2,1H3
InChIKeyBGONGTGJYJPCPP-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.38
Rot. Bonds5

About 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one

4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 17003652) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
PubChem CID17003652
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccccc1N1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CC1=O
InChIInChI=1S/C25H22BrN3O2/c1-31-23-12-5-4-11-22(23)28-16-18(14-24(28)30)25-27-20-9-2-3-10-21(20)29(25)15-17-7-6-8-19(26)13-17/h2-13,18H,14-16H2,1H3
InChIKeyBGONGTGJYJPCPP-UHFFFAOYSA-N
XLogP5.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-4-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 3405569
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002753
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 17004943
(4S)-1-(2-methoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7010928
(4R)-1-(2-methoxyphenyl)-4-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40773736
1-(2-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 3707339
(4S)-1-(2-methoxyphenyl)-4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 25301041
(4S)-4-[1-(2-methoxyethyl)benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40841120
(4R)-4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40852442
(4S)-4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40871118
(4R)-1-(2-methoxyphenyl)-4-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40512734
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40964390

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 17003652) is 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1CC(c2nc3ccccc3n2Cc2cccc(Br)c2)CC1=O.
What is the InChIKey of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is BGONGTGJYJPCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-31-23-12-5-4-11-22(23)28-16-18(14-24(28)30)25-27-20-9-2-3-10-21(20)29(25)15-17-7-6-8-19(26)13-17/h2-13,18H,14-16H2,1H3.
What are the key properties of 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 476.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).