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

C31H38N4O6S — CID 18818825

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

(4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18818825) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18818825
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21
• InChI: InChI=1S/C31H38N4O6S/c1-4-5-19-34-25-12-8-7-11-24(25)31(30(34)39)26(28(37)29(38)35(31)21-20-32(2)3)27(36)22-13-15-23(16-14-22)42(40,41)33-17-9-6-10-18-33/h7-8,11-16,36H,4-6,9-10,17-21H2,1-3H3/b27-26+
• InChIKey: XUCVSQIMNSOFRS-CYYJNZCTSA-N
• XLogP: 3.15
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	3.15
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-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18818825) is (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21.

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

The InChIKey is XUCVSQIMNSOFRS-CYYJNZCTSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-4-5-19-34-25-12-8-7-11-24(25)31(30(34)39)26(28(37)29(38)35(31)21-20-32(2)3)27(36)22-13-15-23(16-14-22)42(40,41)33-17-9-6-10-18-33/h7-8,11-16,36H,4-6,9-10,17-21H2,1-3H3/b27-26+.

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

(4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 594.73 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18818825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).