3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one

C27H31N3O3 — CID 22922595

IUPAC3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one
SMILESCCOc1ccc2c(c1)n(C1CCCCC1)c(=O)n2Cc1ccc(-n2cccc2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-3-33-23-13-14-24-25(18-23)30(21-9-5-4-6-10-21)27(31)29(24)19-20-11-12-22(17-26(20)32-2)28-15-7-8-16-28/h7-8,11-18,21H,3-6,9-10,19H2,1-2H3
InChIKeyLGRNJDHARADCKQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.55
Rot. Bonds7

About 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one

3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one (PubChem CID 22922595) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one
PubChem CID22922595
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one
SMILESCCOc1ccc2c(c1)n(C1CCCCC1)c(=O)n2Cc1ccc(-n2cccc2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-3-33-23-13-14-24-25(18-23)30(21-9-5-4-6-10-21)27(31)29(24)19-20-11-12-22(17-26(20)32-2)28-15-7-8-16-28/h7-8,11-18,21H,3-6,9-10,19H2,1-2H3
InChIKeyLGRNJDHARADCKQ-UHFFFAOYSA-N
XLogP5.55
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one?
The IUPAC name of 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one (CID 22922595) is 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one is CCOc1ccc2c(c1)n(C1CCCCC1)c(=O)n2Cc1ccc(-n2cccc2)cc1OC.
What is the InChIKey of 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one?
The InChIKey is LGRNJDHARADCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-33-23-13-14-24-25(18-23)30(21-9-5-4-6-10-21)27(31)29(24)19-20-11-12-22(17-26(20)32-2)28-15-7-8-16-28/h7-8,11-18,21H,3-6,9-10,19H2,1-2H3.
What are the key properties of 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one?
3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one has a molecular weight of 445.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-ethoxy-1-[(2-methoxy-4-pyrrol-1-ylphenyl)methyl]benzimidazol-2-one is sourced from PubChem (CID 22922595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).