1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C30H32N2O3S — CID 90654976

About 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 90654976) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

• Compound Name: 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
• PubChem CID: 90654976
• Molecular Formula: C30H32N2O3S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
• SMILES: O=S(=O)(c1ccccc1)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
• InChI: InChI=1S/C30H32N2O3S/c33-36(34,26-12-2-1-3-13-26)32-22-24(27-14-5-7-16-29(27)32)10-8-9-19-31-20-17-30(18-21-31)28-15-6-4-11-25(28)23-35-30/h1-7,11-16,22H,8-10,17-21,23H2
• InChIKey: AFWOHLSEKLBPFK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?

The IUPAC name of 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 90654976) is 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine].

What is the SMILES notation for 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?

The canonical SMILES for 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is O=S(=O)(c1ccccc1)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21.

What is the InChIKey of 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?

The InChIKey is AFWOHLSEKLBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c33-36(34,26-12-2-1-3-13-26)32-22-24(27-14-5-7-16-29(27)32)10-8-9-19-31-20-17-30(18-21-31)28-15-6-4-11-25(28)23-35-30/h1-7,11-16,22H,8-10,17-21,23H2.

What are the key properties of 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]?

1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 500.66 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-[1-(benzenesulfonyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 90654976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).