(4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C31H37N3O7S — CID 18820960

About (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18820960) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18820960
• Molecular Formula: C31H37N3O7S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.24
• IUPAC Name: (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCCOC)c2ccccc21
• InChI: InChI=1S/C31H37N3O7S/c1-3-4-18-33-25-15-7-6-14-24(25)31(30(33)38)26(28(36)29(37)34(31)19-11-20-41-2)27(35)22-12-10-13-23(21-22)42(39,40)32-16-8-5-9-17-32/h6-7,10,12-15,21,35H,3-5,8-9,11,16-20H2,1-2H3/b27-26+
• InChIKey: WAHMZAFNJZORAH-CYYJNZCTSA-N
• XLogP: 3.62
• TPSA: 124.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18820960) is (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCCOC)c2ccccc21.

What is the InChIKey of (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is WAHMZAFNJZORAH-CYYJNZCTSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-3-4-18-33-25-15-7-6-14-24(25)31(30(33)38)26(28(36)29(37)34(31)19-11-20-41-2)27(35)22-12-10-13-23(21-22)42(39,40)32-16-8-5-9-17-32/h6-7,10,12-15,21,35H,3-5,8-9,11,16-20H2,1-2H3/b27-26+.

What are the key properties of (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

(4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 595.72 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18820960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).