3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one

C30H32N2O2 — CID 57203463

About 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one

3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one (PubChem CID 57203463) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one
• PubChem CID: 57203463
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one
• SMILES: O=C1Nc2ccc(CCN3CCCCC3)cc2C1=Cc1oc2c(c1-c1ccccc1)CCCC2
• InChI: InChI=1S/C30H32N2O2/c33-30-25(24-19-21(13-14-26(24)31-30)15-18-32-16-7-2-8-17-32)20-28-29(22-9-3-1-4-10-22)23-11-5-6-12-27(23)34-28/h1,3-4,9-10,13-14,19-20H,2,5-8,11-12,15-18H2,(H,31,33)
• InChIKey: TZCFSUVIRXXQIO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one?

The IUPAC name of 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one (CID 57203463) is 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one.

What is the SMILES notation for 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one?

The canonical SMILES for 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one is O=C1Nc2ccc(CCN3CCCCC3)cc2C1=Cc1oc2c(c1-c1ccccc1)CCCC2.

What is the InChIKey of 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one?

The InChIKey is TZCFSUVIRXXQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c33-30-25(24-19-21(13-14-26(24)31-30)15-18-32-16-7-2-8-17-32)20-28-29(22-9-3-1-4-10-22)23-11-5-6-12-27(23)34-28/h1,3-4,9-10,13-14,19-20H,2,5-8,11-12,15-18H2,(H,31,33).

What are the key properties of 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one?

3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one has a molecular weight of 452.60 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-5-(2-piperidin-1-ylethyl)-1H-indol-2-one is sourced from PubChem (CID 57203463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).