(1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C28H19ClFNO3 — CID 6589004

About (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 6589004) has the molecular formula C28H19ClFNO3 and a molecular weight of 471.92 g/mol. Its IUPAC name is (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 6589004
• Molecular Formula: C28H19ClFNO3
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.10
• IUPAC Name: (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(=O)[C@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21
• InChI: InChI=1S/C28H19ClFNO3/c1-15(32)25-24(16-6-10-19(30)11-7-16)28(26(33)20-4-2-3-5-21(20)27(28)34)23-13-8-17-14-18(29)9-12-22(17)31(23)25/h2-14,23-25H,1H3/t23-,24-,25-/m0/s1
• InChIKey: CHRGOZMUFAEYQE-SDHOMARFSA-N
• XLogP: 5.50
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	5.50
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 (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 6589004) is (1R,2R,3aS)-1-acetyl-7-chloro-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 (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(=O)[C@H]1[C@H](c2ccc(F)cc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21.

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

The InChIKey is CHRGOZMUFAEYQE-SDHOMARFSA-N. The full InChI is InChI=1S/C28H19ClFNO3/c1-15(32)25-24(16-6-10-19(30)11-7-16)28(26(33)20-4-2-3-5-21(20)27(28)34)23-13-8-17-14-18(29)9-12-22(17)31(23)25/h2-14,23-25H,1H3/t23-,24-,25-/m0/s1.

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

(1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 471.92 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-1-acetyl-7-chloro-2-(4-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 6589004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).