(3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C26H20BrN3O3 — CID 26898382

About (3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 26898382) has the molecular formula C26H20BrN3O3 and a molecular weight of 502.37 g/mol. Its IUPAC name is (3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[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'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 26898382
• Molecular Formula: C26H20BrN3O3
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.07
• IUPAC Name: (3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc2ccccc2c1
• InChI: InChI=1S/C26H20BrN3O3/c27-16-8-10-19-18(13-16)26(25(33)28-19)22-21(20-6-3-11-29(20)26)23(31)30(24(22)32)17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,20-22H,3,6,11H2,(H,28,33)/t20-,21+,22+,26+/m0/s1
• InChIKey: UYIQMEONJNOALH-AVJFOWIRSA-N
• XLogP: 4.03
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	4.03
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'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[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'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 26898382) is (3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[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'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[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'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc2ccccc2c1.

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

The InChIKey is UYIQMEONJNOALH-AVJFOWIRSA-N. The full InChI is InChI=1S/C26H20BrN3O3/c27-16-8-10-19-18(13-16)26(25(33)28-19)22-21(20-6-3-11-29(20)26)23(31)30(24(22)32)17-9-7-14-4-1-2-5-15(14)12-17/h1-2,4-5,7-10,12-13,20-22H,3,6,11H2,(H,28,33)/t20-,21+,22+,26+/m0/s1.

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

(3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 502.37 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'aS,8'aS,8'bS)-5-bromo-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 26898382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).