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

C34H24FNO3 — CID 92507352

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

(1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 92507352) has the molecular formula C34H24FNO3 and a molecular weight of 513.57 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 92507352
• Molecular Formula: C34H24FNO3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.17
• IUPAC Name: (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C34H24FNO3/c1-20-14-16-22(17-15-20)31(37)30-29(25-11-5-6-12-26(25)35)34(32(38)23-9-3-4-10-24(23)33(34)39)28-19-18-21-8-2-7-13-27(21)36(28)30/h2-19,28-30H,1H3/t28-,29-,30-/m0/s1
• InChIKey: VCDWHGPNNYMFCP-DTXPUJKBSA-N
• XLogP: 6.45
• 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	513.57
LogP ≤ 5	6.45
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 (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 92507352) is (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3F)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1.

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

The InChIKey is VCDWHGPNNYMFCP-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H24FNO3/c1-20-14-16-22(17-15-20)31(37)30-29(25-11-5-6-12-26(25)35)34(32(38)23-9-3-4-10-24(23)33(34)39)28-19-18-21-8-2-7-13-27(21)36(28)30/h2-19,28-30H,1H3/t28-,29-,30-/m0/s1.

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

(1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 513.57 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(2-fluorophenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 92507352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).