3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C31H30N4O3 — CID 42665803

About 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42665803) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42665803
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: COc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2C)c1
• InChI: InChI=1S/C31H30N4O3/c1-21-26(20-29(22-9-4-3-5-10-22)34(21)24-11-8-12-25(19-24)38-2)30(36)33-17-15-23(16-18-33)35-28-14-7-6-13-27(28)32-31(35)37/h3-14,19-20,23H,15-18H2,1-2H3,(H,32,37)
• InChIKey: RZRIDVJVCBFNTO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42665803) is 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2C)c1.

What is the InChIKey of 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is RZRIDVJVCBFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-21-26(20-29(22-9-4-3-5-10-22)34(21)24-11-8-12-25(19-24)38-2)30(36)33-17-15-23(16-18-33)35-28-14-7-6-13-27(28)32-31(35)37/h3-14,19-20,23H,15-18H2,1-2H3,(H,32,37).

What are the key properties of 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 506.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42665803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).