(4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C32H32N4O6S — CID 18818899

About (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18818899) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 18818899
• Molecular Formula: C32H32N4O6S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.20
• IUPAC Name: (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21
• InChI: InChI=1S/C32H32N4O6S/c1-2-3-19-35-26-11-5-4-10-25(26)32(31(35)40)27(29(38)30(39)36(32)21-22-9-8-16-33-20-22)28(37)23-12-14-24(15-13-23)43(41,42)34-17-6-7-18-34/h4-5,8-16,20,37H,2-3,6-7,17-19,21H2,1H3/b28-27+
• InChIKey: AFEKECHMVQXCKD-BYYHNAKLSA-N
• XLogP: 3.79
• TPSA: 128.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	3.79
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-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 18818899) is (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

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

The canonical SMILES for (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)C(=O)N2Cc2cccnc2)c2ccccc21.

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

The InChIKey is AFEKECHMVQXCKD-BYYHNAKLSA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-2-3-19-35-26-11-5-4-10-25(26)32(31(35)40)27(29(38)30(39)36(32)21-22-9-8-16-33-20-22)28(37)23-12-14-24(15-13-23)43(41,42)34-17-6-7-18-34/h4-5,8-16,20,37H,2-3,6-7,17-19,21H2,1H3/b28-27+.

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

(4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 600.70 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18818899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).