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

C33H22FNO3 — CID 4316240

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

1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4316240) has the molecular formula C33H22FNO3 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4316240
• Molecular Formula: C33H22FNO3
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.16
• IUPAC Name: 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)C1C(c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12
• InChI: InChI=1S/C33H22FNO3/c34-23-17-14-21(15-18-23)28-29(30(36)22-9-2-1-3-10-22)35-26-13-7-4-8-20(26)16-19-27(35)33(28)31(37)24-11-5-6-12-25(24)32(33)38/h1-19,27-29H
• InChIKey: HRCYYOSZZCDMHA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4316240) is 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)C1C(c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)C2C=Cc3ccccc3N12.

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

The InChIKey is HRCYYOSZZCDMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FNO3/c34-23-17-14-21(15-18-23)28-29(30(36)22-9-2-1-3-10-22)35-26-13-7-4-8-20(26)16-19-27(35)33(28)31(37)24-11-5-6-12-25(24)32(33)38/h1-19,27-29H.

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

1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 499.54 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4316240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).