2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C25H24BrN3O3 — CID 5221946

About 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 5221946) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 5221946
• Molecular Formula: C25H24BrN3O3
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: Cc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(C)cc(C)cc54)C3C2=O)c(Br)c1
• InChI: InChI=1S/C25H24BrN3O3/c1-12-6-7-17(16(26)11-12)29-22(30)19-18-5-4-8-28(18)25(20(19)23(29)31)15-10-13(2)9-14(3)21(15)27-24(25)32/h6-7,9-11,18-20H,4-5,8H2,1-3H3,(H,27,32)
• InChIKey: ZRHMLGJKDVBCGP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The IUPAC name of 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 5221946) is 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

What is the SMILES notation for 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc(N2C(=O)C3C4CCCN4C4(C(=O)Nc5c(C)cc(C)cc54)C3C2=O)c(Br)c1.

What is the InChIKey of 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is ZRHMLGJKDVBCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-12-6-7-17(16(26)11-12)29-22(30)19-18-5-4-8-28(18)25(20(19)23(29)31)15-10-13(2)9-14(3)21(15)27-24(25)32/h6-7,9-11,18-20H,4-5,8H2,1-3H3,(H,27,32).

What are the key properties of 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 494.39 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 5221946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).