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

C23H19BrN4O6 — CID 3916057

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

5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 3916057) has the molecular formula C23H19BrN4O6 and a molecular weight of 527.33 g/mol. Its IUPAC name is 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

• Compound Name: 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 3916057
• Molecular Formula: C23H19BrN4O6
• Molecular Weight: 527.33 g/mol
• Exact Mass: 526.05
• IUPAC Name: 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: COc1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4ccc(Br)cc43)C2C1=O
• InChI: InChI=1S/C23H19BrN4O6/c1-34-17-7-5-12(28(32)33)10-16(17)27-20(29)18-15-3-2-8-26(15)23(19(18)21(27)30)13-9-11(24)4-6-14(13)25-22(23)31/h4-7,9-10,15,18-19H,2-3,8H2,1H3,(H,25,31)
• InChIKey: UACZHXRJBAQXAZ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 3916057) is 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[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 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The canonical SMILES for 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1ccc([N+](=O)[O-])cc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4ccc(Br)cc43)C2C1=O.

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

The InChIKey is UACZHXRJBAQXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O6/c1-34-17-7-5-12(28(32)33)10-16(17)27-20(29)18-15-3-2-8-26(15)23(19(18)21(27)30)13-9-11(24)4-6-14(13)25-22(23)31/h4-7,9-10,15,18-19H,2-3,8H2,1H3,(H,25,31).

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

5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 527.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2'-(2-methoxy-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 3916057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).