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

C25H24N4O6 — CID 3941369

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

2'-(2-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 3941369) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2'-(2-methoxy-4-nitrophenyl)-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-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 3941369
• Molecular Formula: C25H24N4O6
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2'-(2-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(C)cc(C)cc43)C2C1=O
• InChI: InChI=1S/C25H24N4O6/c1-12-9-13(2)21-15(10-12)25(24(32)26-21)20-19(17-5-4-8-27(17)25)22(30)28(23(20)31)16-7-6-14(29(33)34)11-18(16)35-3/h6-7,9-11,17,19-20H,4-5,8H2,1-3H3,(H,26,32)
• InChIKey: GKDNGYRMOYIJID-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	2.65
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 2'-(2-methoxy-4-nitrophenyl)-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-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 3941369) is 2'-(2-methoxy-4-nitrophenyl)-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-methoxy-4-nitrophenyl)-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-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3CCCN3C3(C(=O)Nc4c(C)cc(C)cc43)C2C1=O.

What is the InChIKey of 2'-(2-methoxy-4-nitrophenyl)-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 GKDNGYRMOYIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-12-9-13(2)21-15(10-12)25(24(32)26-21)20-19(17-5-4-8-27(17)25)22(30)28(23(20)31)16-7-6-14(29(33)34)11-18(16)35-3/h6-7,9-11,17,19-20H,4-5,8H2,1-3H3,(H,26,32).

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

2'-(2-methoxy-4-nitrophenyl)-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 476.49 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(2-methoxy-4-nitrophenyl)-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 3941369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).