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

C30H36N4O7S — CID 73260649

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

1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 73260649) has the molecular formula C30H36N4O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 73260649
• Molecular Formula: C30H36N4O7S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.23
• IUPAC Name: 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCN1C(=O)C2(C(=C(O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
• InChI: InChI=1S/C30H36N4O7S/c1-4-13-33-24-12-6-5-11-23(24)30(29(33)38)25(27(36)28(37)34(30)15-8-14-31(2)3)26(35)21-9-7-10-22(20-21)42(39,40)32-16-18-41-19-17-32/h5-7,9-12,20,35H,4,8,13-19H2,1-3H3
• InChIKey: VZKVEDDKIKRSQF-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	1.99
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 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 73260649) is 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCN1C(=O)C2(C(=C(O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21.

What is the InChIKey of 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is VZKVEDDKIKRSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7S/c1-4-13-33-24-12-6-5-11-23(24)30(29(33)38)25(27(36)28(37)34(30)15-8-14-31(2)3)26(35)21-9-7-10-22(20-21)42(39,40)32-16-18-41-19-17-32/h5-7,9-12,20,35H,4,8,13-19H2,1-3H3.

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

1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 596.71 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 73260649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).