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

C31H36N4O7S — CID 18820899

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

(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18820899) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18820899
• Molecular Formula: C31H36N4O7S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.23
• IUPAC Name: (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21
• InChI: InChI=1S/C31H36N4O7S/c1-32-25-12-4-3-11-24(25)31(30(32)39)26(28(37)29(38)35(31)16-8-13-33-17-19-42-20-18-33)27(36)22-9-7-10-23(21-22)43(40,41)34-14-5-2-6-15-34/h3-4,7,9-12,21,36H,2,5-6,8,13-20H2,1H3/b27-26+
• InChIKey: SPSSMYZVJXQUMR-CYYJNZCTSA-N
• XLogP: 2.14
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18820899) is (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21.

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

The InChIKey is SPSSMYZVJXQUMR-CYYJNZCTSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-32-25-12-4-3-11-24(25)31(30(32)39)26(28(37)29(38)35(31)16-8-13-33-17-19-42-20-18-33)27(36)22-9-7-10-23(21-22)43(40,41)34-14-5-2-6-15-34/h3-4,7,9-12,21,36H,2,5-6,8,13-20H2,1H3/b27-26+.

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

(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 608.72 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18820899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).