2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C34H24FN3O5 — CID 4916940

About 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4916940) has the molecular formula C34H24FN3O5 and a molecular weight of 573.58 g/mol. Its IUPAC name is 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4916940
• Molecular Formula: C34H24FN3O5
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.17
• IUPAC Name: 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC1=CC2N(c3ccccc31)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccc(F)cc1)C21C(=O)Nc2ccccc21
• InChI: InChI=1S/C34H24FN3O5/c1-19-18-28-34(25-7-3-4-8-26(25)36-33(34)41)29(31(39)20-10-14-22(35)15-11-20)30(37(28)27-9-5-2-6-24(19)27)32(40)21-12-16-23(17-13-21)38(42)43/h2-18,28-30H,1H3,(H,36,41)
• InChIKey: DPAPWPGRWVQXGD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4916940) is 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC1=CC2N(c3ccccc31)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1ccc(F)cc1)C21C(=O)Nc2ccccc21.

What is the InChIKey of 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is DPAPWPGRWVQXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FN3O5/c1-19-18-28-34(25-7-3-4-8-26(25)36-33(34)41)29(31(39)20-10-14-22(35)15-11-20)30(37(28)27-9-5-2-6-24(19)27)32(40)21-12-16-23(17-13-21)38(42)43/h2-18,28-30H,1H3,(H,36,41).

What are the key properties of 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 573.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4-fluorobenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4916940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).