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

C33H20Cl2FNO3 — CID 100846361

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

(1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100846361) has the molecular formula C33H20Cl2FNO3 and a molecular weight of 568.43 g/mol. Its IUPAC name is (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100846361
• Molecular Formula: C33H20Cl2FNO3
• Molecular Weight: 568.43 g/mol
• Exact Mass: 567.08
• IUPAC Name: (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2cccc(Cl)c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12
• InChI: InChI=1S/C33H20Cl2FNO3/c34-20-7-5-6-19(16-20)28-29(30(38)24-10-3-4-11-25(24)35)37-26-14-13-21(36)17-18(26)12-15-27(37)33(28)31(39)22-8-1-2-9-23(22)32(33)40/h1-17,27-29H/t27-,28+,29-/m0/s1
• InChIKey: WEJMENFNIGSAAK-NHKHRBQYSA-N
• XLogP: 7.45
• 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	568.43
LogP ≤ 5	7.45
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)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100846361) is (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[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-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1ccccc1Cl)[C@@H]1[C@@H](c2cccc(Cl)c2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(F)ccc3N12.

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

The InChIKey is WEJMENFNIGSAAK-NHKHRBQYSA-N. The full InChI is InChI=1S/C33H20Cl2FNO3/c34-20-7-5-6-19(16-20)28-29(30(38)24-10-3-4-11-25(24)35)37-26-14-13-21(36)17-18(26)12-15-27(37)33(28)31(39)22-8-1-2-9-23(22)32(33)40/h1-17,27-29H/t27-,28+,29-/m0/s1.

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

(1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 568.43 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-1-(2-chlorobenzoyl)-2-(3-chlorophenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100846361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).