1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C22H20ClN3O — CID 175104008

IUPAC1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H20ClN3O/c1-13-20(15(3)27)14(2)24-21(13)22-25-18-6-4-5-7-19(18)26(22)12-16-8-10-17(23)11-9-16/h4-11,24H,12H2,1-3H3
InChIKeyLQOAHFZUSQYPRQ-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.55
Rot. Bonds4

About 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 175104008) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID175104008
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H20ClN3O/c1-13-20(15(3)27)14(2)24-21(13)22-25-18-6-4-5-7-19(18)26(22)12-16-8-10-17(23)11-9-16/h4-11,24H,12H2,1-3H3
InChIKeyLQOAHFZUSQYPRQ-UHFFFAOYSA-N
XLogP5.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 867624
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1H-pyridin-2-one
CID 1490189
5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1H-pyridin-2-one
CID 2768937
1-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)benzimidazole
CID 20930586
N-[(1R)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 7214248
ethyl 3-[4-[(4-chlorophenyl)methyl]-3-oxoquinoxalin-2-yl]propanoate
CID 4640836
1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzamide
CID 1111773
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-[(4-chlorophenyl)methyl]-N-ethylbenzimidazol-2-amine
CID 82359547

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 175104008) is 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is LQOAHFZUSQYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-13-20(15(3)27)14(2)24-21(13)22-25-18-6-4-5-7-19(18)26(22)12-16-8-10-17(23)11-9-16/h4-11,24H,12H2,1-3H3.
What are the key properties of 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 377.88 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 175104008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).