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

C24H22BrN3O3 — CID 124769596

About (3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[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-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124769596) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is (3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[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-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 124769596
• Molecular Formula: C24H22BrN3O3
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.08
• IUPAC Name: (3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2CCCN21
• InChI: InChI=1S/C24H22BrN3O3/c1-2-13-8-9-17-16(11-13)24(23(31)26-17)20-19(18-7-4-10-27(18)24)21(29)28(22(20)30)15-6-3-5-14(25)12-15/h3,5-6,8-9,11-12,18-20H,2,4,7,10H2,1H3,(H,26,31)/t18-,19-,20-,24+/m0/s1
• InChIKey: IYXAXQFEQXKVPG-AZXNSQLWSA-N
• XLogP: 3.44
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	3.44
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-bromophenyl)-5-ethylspiro[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-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124769596) is (3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[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-bromophenyl)-5-ethylspiro[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-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2CCCN21.

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

The InChIKey is IYXAXQFEQXKVPG-AZXNSQLWSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-2-13-8-9-17-16(11-13)24(23(31)26-17)20-19(18-7-4-10-27(18)24)21(29)28(22(20)30)15-6-3-5-14(25)12-15/h3,5-6,8-9,11-12,18-20H,2,4,7,10H2,1H3,(H,26,31)/t18-,19-,20-,24+/m0/s1.

What are the key properties of (3S,3'aR,8'aS,8'bR)-2'-(3-bromophenyl)-5-ethylspiro[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-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 480.36 g/mol, XLogP of 3.44, 2 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-bromophenyl)-5-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 124769596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).