2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

C22H31N3O — CID 59300912

IUPAC2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCCCCN1C(=O)C(C)(C)c2cc3[nH]c(C4CCCCC4)nc3cc21
InChIInChI=1S/C22H31N3O/c1-4-5-9-12-25-19-14-18-17(13-16(19)22(2,3)21(25)26)23-20(24-18)15-10-7-6-8-11-15/h13-15H,4-12H2,1-3H3,(H,23,24)
InChIKeyVEPNSRNRJJINJJ-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.43
Rot. Bonds5

About 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 59300912) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID59300912
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCCCCN1C(=O)C(C)(C)c2cc3[nH]c(C4CCCCC4)nc3cc21
InChIInChI=1S/C22H31N3O/c1-4-5-9-12-25-19-14-18-17(13-16(19)22(2,3)21(25)26)23-20(24-18)15-10-7-6-8-11-15/h13-15H,4-12H2,1-3H3,(H,23,24)
InChIKeyVEPNSRNRJJINJJ-UHFFFAOYSA-N
XLogP5.43
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 59300912) is 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is CCCCCN1C(=O)C(C)(C)c2cc3[nH]c(C4CCCCC4)nc3cc21.
What is the InChIKey of 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is VEPNSRNRJJINJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-4-5-9-12-25-19-14-18-17(13-16(19)22(2,3)21(25)26)23-20(24-18)15-10-7-6-8-11-15/h13-15H,4-12H2,1-3H3,(H,23,24).
What are the key properties of 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 353.51 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7,7-dimethyl-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 59300912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).