6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C27H28Cl2FN3O3 — CID 123927101

About 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 123927101) has the molecular formula C27H28Cl2FN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 123927101
• Molecular Formula: C27H28Cl2FN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.15
• IUPAC Name: 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)CC1NC(C(=O)N/C=C/CC=O)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
• InChI: InChI=1S/C27H28Cl2FN3O3/c1-26(2,3)14-21-27(17-12-19(30)18(29)13-20(17)32-25(27)36)22(15-7-6-8-16(28)11-15)23(33-21)24(35)31-9-4-5-10-34/h4,6-13,21-23,33H,5,14H2,1-3H3,(H,31,35)(H,32,36)/b9-4+
• InChIKey: KWWVDZUYURVREC-RUDMXATFSA-N
• XLogP: 5.10
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 123927101) is 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1NC(C(=O)N/C=C/CC=O)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12.

What is the InChIKey of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is KWWVDZUYURVREC-RUDMXATFSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O3/c1-26(2,3)14-21-27(17-12-19(30)18(29)13-20(17)32-25(27)36)22(15-7-6-8-16(28)11-15)23(33-21)24(35)31-9-4-5-10-34/h4,6-13,21-23,33H,5,14H2,1-3H3,(H,31,35)(H,32,36)/b9-4+.

What are the key properties of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 532.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxo-N-[(E)-4-oxobut-1-enyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 123927101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).