8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C30H20ClN3O6 — CID 4921571

About 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 4921571) has the molecular formula C30H20ClN3O6 and a molecular weight of 553.96 g/mol. Its IUPAC name is 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 4921571
• Molecular Formula: C30H20ClN3O6
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.10
• IUPAC Name: 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: O=C(C1=CC2C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C(C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
• InChI: InChI=1S/C30H20ClN3O6/c31-20-8-6-18(7-9-20)28(36)26-25-24(29(37)33(30(25)38)21-10-12-22(13-11-21)34(39)40)23-16-19(14-15-32(23)26)27(35)17-4-2-1-3-5-17/h1-16,23-26H
• InChIKey: PDKSISDXLDTXHJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 117.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
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 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 4921571) is 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=CC2C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3C(C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1.

What is the InChIKey of 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is PDKSISDXLDTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3O6/c31-20-8-6-18(7-9-20)28(36)26-25-24(29(37)33(30(25)38)21-10-12-22(13-11-21)34(39)40)23-16-19(14-15-32(23)26)27(35)17-4-2-1-3-5-17/h1-16,23-26H.

What are the key properties of 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 553.96 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 4921571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).