5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

C25H29N3O2 — CID 59300896

IUPAC5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4CC2CCCCC2)cc1
InChIInChI=1S/C25H29N3O2/c1-25(2)19-13-20-21(27-23(26-20)17-9-11-18(30-3)12-10-17)14-22(19)28(24(25)29)15-16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3,(H,26,27)
InChIKeyUFGNZAVXSCMBSD-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.44
Rot. Bonds4

About 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 59300896) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID59300896
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCOc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4CC2CCCCC2)cc1
InChIInChI=1S/C25H29N3O2/c1-25(2)19-13-20-21(27-23(26-20)17-9-11-18(30-3)12-10-17)14-22(19)28(24(25)29)15-16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3,(H,26,27)
InChIKeyUFGNZAVXSCMBSD-UHFFFAOYSA-N
XLogP5.44
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 59300896) is 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is COc1ccc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4CC2CCCCC2)cc1.
What is the InChIKey of 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is UFGNZAVXSCMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(2)19-13-20-21(27-23(26-20)17-9-11-18(30-3)12-10-17)14-22(19)28(24(25)29)15-16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3,(H,26,27).
What are the key properties of 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 403.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-2-(4-methoxyphenyl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 59300896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).