(3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C25H25N3O3 — CID 124774221

About (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124774221) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 124774221
• Molecular Formula: C25H25N3O3
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.19
• IUPAC Name: (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]2[C@@H]2CCCN21
• InChI: InChI=1S/C25H25N3O3/c1-13-6-9-18-17(11-13)25(24(31)26-18)21-20(19-5-4-10-27(19)25)22(29)28(23(21)30)16-8-7-14(2)15(3)12-16/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,26,31)/t19-,20-,21-,25+/m0/s1
• InChIKey: ZZFPRVRWYARAIA-AIFLQVKLSA-N
• XLogP: 3.04
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	3.04
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 (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The IUPAC name of (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124774221) is (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[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 (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]2[C@@H]2CCCN21.

What is the InChIKey of (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is ZZFPRVRWYARAIA-AIFLQVKLSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-13-6-9-18-17(11-13)25(24(31)26-18)21-20(19-5-4-10-27(19)25)22(29)28(23(21)30)16-8-7-14(2)15(3)12-16/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,26,31)/t19-,20-,21-,25+/m0/s1.

What are the key properties of (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

(3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 415.49 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 124774221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).