(1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H21FN2O5 — CID 98156492

About (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98156492) has the molecular formula C33H21FN2O5 and a molecular weight of 544.54 g/mol. Its IUPAC name is (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98156492
• Molecular Formula: C33H21FN2O5
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.14
• IUPAC Name: (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H21FN2O5/c34-22-14-9-20(10-15-22)28-29(30(37)21-11-16-23(17-12-21)36(40)41)35-26-8-4-1-5-19(26)13-18-27(35)33(28)31(38)24-6-2-3-7-25(24)32(33)39/h1-18,27-29H/t27-,28+,29-/m1/s1
• InChIKey: ABEXFCACSIEGCN-SSBOKUKZSA-N
• XLogP: 6.05
• TPSA: 97.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98156492) is (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3ccccc3N12.

What is the InChIKey of (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is ABEXFCACSIEGCN-SSBOKUKZSA-N. The full InChI is InChI=1S/C33H21FN2O5/c34-22-14-9-20(10-15-22)28-29(30(37)21-11-16-23(17-12-21)36(40)41)35-26-8-4-1-5-19(26)13-18-27(35)33(28)31(38)24-6-2-3-7-25(24)32(33)39/h1-18,27-29H/t27-,28+,29-/m1/s1.

What are the key properties of (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 544.54 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aR)-2-(4-fluorophenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98156492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).