1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone

C20H23N3O — CID 175759178

IUPAC1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C2=NC3CCCCC3N2)c1-c1ccccc1
InChIInChI=1S/C20H23N3O/c1-12-17(13(2)24)18(14-8-4-3-5-9-14)19(21-12)20-22-15-10-6-7-11-16(15)23-20/h3-5,8-9,15-16,21H,6-7,10-11H2,1-2H3,(H,22,23)
InChIKeyOIHPPAAOIVPOOY-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.85
Rot. Bonds3

About 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone

1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone (PubChem CID 175759178) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
PubChem CID175759178
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C2=NC3CCCCC3N2)c1-c1ccccc1
InChIInChI=1S/C20H23N3O/c1-12-17(13(2)24)18(14-8-4-3-5-9-14)19(21-12)20-22-15-10-6-7-11-16(15)23-20/h3-5,8-9,15-16,21H,6-7,10-11H2,1-2H3,(H,22,23)
InChIKeyOIHPPAAOIVPOOY-UHFFFAOYSA-N
XLogP3.85
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone (CID 175759178) is 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C2=NC3CCCCC3N2)c1-c1ccccc1.
What is the InChIKey of 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is OIHPPAAOIVPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-12-17(13(2)24)18(14-8-4-3-5-9-14)19(21-12)20-22-15-10-6-7-11-16(15)23-20/h3-5,8-9,15-16,21H,6-7,10-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone?
1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 321.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 175759178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).