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

C33H40N4O7S — CID 18820945

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

(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18820945) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18820945
• Molecular Formula: C33H40N4O7S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCN1C(=O)C2(/C(=C(/O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21
• InChI: InChI=1S/C33H40N4O7S/c1-2-14-36-27-13-5-4-12-26(27)33(32(36)41)28(30(39)31(40)37(33)18-9-15-34-19-21-44-22-20-34)29(38)24-10-8-11-25(23-24)45(42,43)35-16-6-3-7-17-35/h4-5,8,10-13,23,38H,2-3,6-7,9,14-22H2,1H3/b29-28+
• InChIKey: JGVXSMITEBOMGR-ZQHSETAFSA-N
• XLogP: 2.92
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	2.92
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'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18820945) is (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCN1C(=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'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is JGVXSMITEBOMGR-ZQHSETAFSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-2-14-36-27-13-5-4-12-26(27)33(32(36)41)28(30(39)31(40)37(33)18-9-15-34-19-21-44-22-20-34)29(38)24-10-8-11-25(23-24)45(42,43)35-16-6-3-7-17-35/h4-5,8,10-13,23,38H,2-3,6-7,9,14-22H2,1H3/b29-28+.

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

(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 636.77 g/mol, XLogP of 2.92, 9 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'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).