4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one

C22H22BrN3O — CID 17003117

IUPAC4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
SMILESC=C(Br)Cn1c(C2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21
InChIInChI=1S/C22H22BrN3O/c1-14-7-6-8-15(2)21(14)26-13-17(11-20(26)27)22-24-18-9-4-5-10-19(18)25(22)12-16(3)23/h4-10,17H,3,11-13H2,1-2H3
InChIKeyYPGZPUFBYKCNAA-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.08
Rot. Bonds4

About 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one

4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one (PubChem CID 17003117) has the molecular formula C22H22BrN3O and a molecular weight of 424.34 g/mol. Its IUPAC name is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
PubChem CID17003117
Molecular FormulaC22H22BrN3O
Molecular Weight424.34 g/mol
Exact Mass423.09
IUPAC Name4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
SMILESC=C(Br)Cn1c(C2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21
InChIInChI=1S/C22H22BrN3O/c1-14-7-6-8-15(2)21(14)26-13-17(11-20(26)27)22-24-18-9-4-5-10-19(18)25(22)12-16(3)23/h4-10,17H,3,11-13H2,1-2H3
InChIKeyYPGZPUFBYKCNAA-UHFFFAOYSA-N
XLogP5.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18888776
2-[2-[(3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 42387044
2-[2-[(3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 26864431
1-(4-bromophenyl)-4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17004665
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one
CID 18889307
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290
(4R)-4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 40852442
N-benzyl-2-[2-[1-(2,6-dimethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17003258
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18811250
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 4630375
1-(2,6-dimethylphenyl)-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16615470
1-(2,6-dimethylphenyl)-4-[1-(3-phenylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003158

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one (CID 17003117) is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one is C=C(Br)Cn1c(C2CC(=O)N(c3c(C)cccc3C)C2)nc2ccccc21.
What is the InChIKey of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is YPGZPUFBYKCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O/c1-14-7-6-8-15(2)21(14)26-13-17(11-20(26)27)22-24-18-9-4-5-10-19(18)25(22)12-16(3)23/h4-10,17H,3,11-13H2,1-2H3.
What are the key properties of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one?
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 424.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 17003117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).