1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone

C18H12ClN3O — CID 14639456

IUPAC1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone
SMILESCC(=O)n1c(-c2c3cccccc-3nc2Cl)nc2ccccc21
InChIInChI=1S/C18H12ClN3O/c1-11(23)22-15-10-6-5-9-14(15)21-18(22)16-12-7-3-2-4-8-13(12)20-17(16)19/h2-10H,1H3
InChIKeyVKJFUVSFJZRFPP-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.52
Rot. Bonds1

About 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone

1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone (PubChem CID 14639456) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone
PubChem CID14639456
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone
SMILESCC(=O)n1c(-c2c3cccccc-3nc2Cl)nc2ccccc21
InChIInChI=1S/C18H12ClN3O/c1-11(23)22-15-10-6-5-9-14(15)21-18(22)16-12-7-3-2-4-8-13(12)20-17(16)19/h2-10H,1H3
InChIKeyVKJFUVSFJZRFPP-UHFFFAOYSA-N
XLogP4.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11425053
1-(2-iodobenzimidazol-1-yl)ethanone
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1-(2-ethylbenzimidazol-1-yl)ethanone
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1-(2-diethylphosphanylbenzimidazol-1-yl)ethanone
CID 122452577
[2-[6-(1-benzoylbenzimidazol-2-yl)-2-pyridinyl]benzimidazol-1-yl]-phenylmethanone;vanadium;trichloride
CID 173243678
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CID 59181249
1-(2-acetylbenzimidazol-1-yl)-2-chloroethanone
CID 19256617
(2-chlorophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 791264
(4-chlorophenyl)-[2-(4-chlorophenyl)benzimidazol-1-yl]methanone
CID 21177132
2-[2-(2-methylphenyl)benzimidazol-1-yl]acetic acid
CID 43349122
2-[2-[2-(4-chlorophenyl)benzimidazol-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 135122097
2-(2,6-dichlorophenyl)-N-(4-phenoxyphenyl)benzimidazole-1-carboxamide
CID 66966551

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone (CID 14639456) is 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone is CC(=O)n1c(-c2c3cccccc-3nc2Cl)nc2ccccc21.
What is the InChIKey of 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone?
The InChIKey is VKJFUVSFJZRFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c1-11(23)22-15-10-6-5-9-14(15)21-18(22)16-12-7-3-2-4-8-13(12)20-17(16)19/h2-10H,1H3.
What are the key properties of 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone?
1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone has a molecular weight of 321.77 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorocyclohepta[b]pyrrol-3-yl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 14639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).