1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H21ClFNO3 — CID 3707576

About 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 3707576) has the molecular formula C33H21ClFNO3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 3707576
• Molecular Formula: C33H21ClFNO3
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)C1C(c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(F)ccc3N12
• InChI: InChI=1S/C33H21ClFNO3/c34-25-13-7-6-12-24(25)28-29(30(37)19-8-2-1-3-9-19)36-26-16-15-21(35)18-20(26)14-17-27(36)33(28)31(38)22-10-4-5-11-23(22)32(33)39/h1-18,27-29H
• InChIKey: DVVAXMDLUKAOAV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	6.80
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-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 3707576) is 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)C1C(c2ccccc2Cl)C2(C(=O)c3ccccc3C2=O)C2C=Cc3cc(F)ccc3N12.

What is the InChIKey of 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is DVVAXMDLUKAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClFNO3/c34-25-13-7-6-12-24(25)28-29(30(37)19-8-2-1-3-9-19)36-26-16-15-21(35)18-20(26)14-17-27(36)33(28)31(38)22-10-4-5-11-23(22)32(33)39/h1-18,27-29H.

What are the key properties of 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 533.99 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-2-(2-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 3707576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).