4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one

C31H28N2O2 — CID 54356691

About 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one

4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one (PubChem CID 54356691) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one.

Molecular Properties

• Compound Name: 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one
• PubChem CID: 54356691
• Molecular Formula: C31H28N2O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.22
• IUPAC Name: 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one
• SMILES: O=C1C(=CC2CCN(Cc3ccccc3)CC2)Cc2c1n(C(=O)c1ccccc1)c1ccccc21
• InChI: InChI=1S/C31H28N2O2/c34-30-25(19-22-15-17-32(18-16-22)21-23-9-3-1-4-10-23)20-27-26-13-7-8-14-28(26)33(29(27)30)31(35)24-11-5-2-6-12-24/h1-14,19,22H,15-18,20-21H2
• InChIKey: UJPCIWVHZAUQSJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one?

The IUPAC name of 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one (CID 54356691) is 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one.

What is the SMILES notation for 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one?

The canonical SMILES for 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one is O=C1C(=CC2CCN(Cc3ccccc3)CC2)Cc2c1n(C(=O)c1ccccc1)c1ccccc21.

What is the InChIKey of 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one?

The InChIKey is UJPCIWVHZAUQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c34-30-25(19-22-15-17-32(18-16-22)21-23-9-3-1-4-10-23)20-27-26-13-7-8-14-28(26)33(29(27)30)31(35)24-11-5-2-6-12-24/h1-14,19,22H,15-18,20-21H2.

What are the key properties of 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one?

4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one has a molecular weight of 460.58 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54356691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).