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

C33H21ClFNO3 — CID 100866834

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

(1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100866834) has the molecular formula C33H21ClFNO3 and a molecular weight of 533.99 g/mol. Its IUPAC name is (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100866834
• Molecular Formula: C33H21ClFNO3
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.12
• IUPAC Name: (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12
• InChI: InChI=1S/C33H21ClFNO3/c34-21-15-16-26-20(18-21)14-17-27-33(31(38)22-10-4-5-11-23(22)32(33)39)28(24-12-6-7-13-25(24)35)29(36(26)27)30(37)19-8-2-1-3-9-19/h1-18,27-29H/t27-,28-,29-/m0/s1
• InChIKey: BCEAGWKEALXRHU-AWCRTANDSA-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 (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100866834) is (1S,2S,3aS)-1-benzoyl-7-chloro-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 (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2F)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N12.

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

The InChIKey is BCEAGWKEALXRHU-AWCRTANDSA-N. The full InChI is InChI=1S/C33H21ClFNO3/c34-21-15-16-26-20(18-21)14-17-27-33(31(38)22-10-4-5-11-23(22)32(33)39)28(24-12-6-7-13-25(24)35)29(36(26)27)30(37)19-8-2-1-3-9-19/h1-18,27-29H/t27-,28-,29-/m0/s1.

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

(1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[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 (1S,2S,3aS)-1-benzoyl-7-chloro-2-(2-fluorophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100866834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).