(1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H25ClFNO4 — CID 100866246

About (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100866246) has the molecular formula C35H25ClFNO4 and a molecular weight of 578.04 g/mol. Its IUPAC name is (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100866246
• Molecular Formula: C35H25ClFNO4
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.15
• IUPAC Name: (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C35H25ClFNO4/c1-2-42-28-10-6-5-9-26(28)30-31(32(39)20-11-15-23(37)16-12-20)38-27-17-14-22(36)19-21(27)13-18-29(38)35(30)33(40)24-7-3-4-8-25(24)34(35)41/h3-19,29-31H,2H2,1H3/t29-,30+,31-/m0/s1
• InChIKey: WYJSMSJYDNKOML-YPKYBTACSA-N
• XLogP: 7.19
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100866246) is (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)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)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2c3ccc(Cl)cc3C=C[C@H]2C12C(=O)c1ccccc1C2=O.

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

The InChIKey is WYJSMSJYDNKOML-YPKYBTACSA-N. The full InChI is InChI=1S/C35H25ClFNO4/c1-2-42-28-10-6-5-9-26(28)30-31(32(39)20-11-15-23(37)16-12-20)38-27-17-14-22(36)19-21(27)13-18-29(38)35(30)33(40)24-7-3-4-8-25(24)34(35)41/h3-19,29-31H,2H2,1H3/t29-,30+,31-/m0/s1.

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

(1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 578.04 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-7-chloro-2-(2-ethoxyphenyl)-1-(4-fluorobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100866246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).