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

C33H22FN3O5 — CID 98310939

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

(1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98310939) has the molecular formula C33H22FN3O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98310939
• Molecular Formula: C33H22FN3O5
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.15
• IUPAC Name: (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H22FN3O5/c34-22-15-12-20(13-16-22)30(38)28-29(31(39)21-7-5-8-23(18-21)37(41)42)36-26-11-4-1-6-19(26)14-17-27(36)33(28)24-9-2-3-10-25(24)35-32(33)40/h1-18,27-29H,(H,35,40)/t27-,28+,29-,33-/m1/s1
• InChIKey: ALPBRAWMIUYVDR-VGBJTSDXSA-N
• XLogP: 5.59
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	5.59
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'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98310939) is (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12.

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

The InChIKey is ALPBRAWMIUYVDR-VGBJTSDXSA-N. The full InChI is InChI=1S/C33H22FN3O5/c34-22-15-12-20(13-16-22)30(38)28-29(31(39)21-7-5-8-23(18-21)37(41)42)36-26-11-4-1-6-19(26)14-17-27(36)33(28)24-9-2-3-10-25(24)35-32(33)40/h1-18,27-29H,(H,35,40)/t27-,28+,29-,33-/m1/s1.

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

(1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 559.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-2'-(4-fluorobenzoyl)-1'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98310939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).