1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H20ClF2NO3 — CID 4977952

About 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4977952) has the molecular formula C33H20ClF2NO3 and a molecular weight of 551.98 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4977952
• Molecular Formula: C33H20ClF2NO3
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.11
• IUPAC Name: 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccc(Cl)cc1)C1C(c2ccccc2F)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(F)ccc3N12
• InChI: InChI=1S/C33H20ClF2NO3/c34-20-12-9-18(10-13-20)30(38)29-28(24-7-3-4-8-25(24)36)33(31(39)22-5-1-2-6-23(22)32(33)40)27-16-11-19-17-21(35)14-15-26(19)37(27)29/h1-17,27-29H
• InChIKey: PFDFOMFRJAVKCA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	6.93
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-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4977952) is 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccc(Cl)cc1)C1C(c2ccccc2F)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(F)ccc3N12.

What is the InChIKey of 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is PFDFOMFRJAVKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClF2NO3/c34-20-12-9-18(10-13-20)30(38)29-28(24-7-3-4-8-25(24)36)33(31(39)22-5-1-2-6-23(22)32(33)40)27-16-11-19-17-21(35)14-15-26(19)37(27)29/h1-17,27-29H.

What are the key properties of 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 551.98 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorobenzoyl)-7-fluoro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).