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

C30H36N4O6S — CID 18820948

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

(4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18820948) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18820948
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-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)N2CCN(C)C)c2ccccc21
• InChI: InChI=1S/C30H36N4O6S/c1-4-15-33-24-14-7-6-13-23(24)30(29(33)38)25(27(36)28(37)34(30)19-18-31(2)3)26(35)21-11-10-12-22(20-21)41(39,40)32-16-8-5-9-17-32/h6-7,10-14,20,35H,4-5,8-9,15-19H2,1-3H3/b26-25+
• InChIKey: XZPHVSQWVSZSTH-OCEACIFDSA-N
• XLogP: 2.76
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	2.76
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': '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'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18820948) is (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-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)N2CCN(C)C)c2ccccc21.

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

The InChIKey is XZPHVSQWVSZSTH-OCEACIFDSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-4-15-33-24-14-7-6-13-23(24)30(29(33)38)25(27(36)28(37)34(30)19-18-31(2)3)26(35)21-11-10-12-22(20-21)41(39,40)32-16-8-5-9-17-32/h6-7,10-14,20,35H,4-5,8-9,15-19H2,1-3H3/b26-25+.

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

(4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 580.71 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18820948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).