(1'S,2'S,3S,3'aS)-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 100866443

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

(1'S,2'S,3S,3'aS)-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 100866443) has the molecular formula C34H24FN3O5 and a molecular weight of 573.58 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aS)-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: (1'S,2'S,3S,3'aS)-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: 100866443
• Molecular Formula: C34H24FN3O5
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.17
• IUPAC Name: (1'S,2'S,3S,3'aS)-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=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(F)cc1)[C@@]21C(=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)/t28-,29-,30-,34-/m0/s1
• InChIKey: DPAPWPGRWVQXGD-DCMQHHMNSA-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 (1'S,2'S,3S,3'aS)-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 (1'S,2'S,3S,3'aS)-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 100866443) is (1'S,2'S,3S,3'aS)-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 (1'S,2'S,3S,3'aS)-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 (1'S,2'S,3S,3'aS)-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=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)c1ccc(F)cc1)[C@@]21C(=O)Nc2ccccc21.

What is the InChIKey of (1'S,2'S,3S,3'aS)-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-DCMQHHMNSA-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)/t28-,29-,30-,34-/m0/s1.

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

(1'S,2'S,3S,3'aS)-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 (1'S,2'S,3S,3'aS)-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 100866443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).