(1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H28FNO4 — CID 98382529

About (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98382529) has the molecular formula C36H28FNO4 and a molecular weight of 557.62 g/mol. Its IUPAC name is (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98382529
• Molecular Formula: C36H28FNO4
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.20
• IUPAC Name: (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)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(C)cc2)N2c3ccc(F)cc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C36H28FNO4/c1-3-42-29-11-7-6-10-27(29)31-32(33(39)22-14-12-21(2)13-15-22)38-28-18-17-24(37)20-23(28)16-19-30(38)36(31)34(40)25-8-4-5-9-26(25)35(36)41/h4-20,30-32H,3H2,1-2H3/t30-,31-,32-/m1/s1
• InChIKey: HUPYRHCTPJHXFZ-XWHIBYANSA-N
• XLogP: 6.85
• 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	557.62
LogP ≤ 5	6.85
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 (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98382529) is (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-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 (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)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(C)cc2)N2c3ccc(F)cc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O.

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

The InChIKey is HUPYRHCTPJHXFZ-XWHIBYANSA-N. The full InChI is InChI=1S/C36H28FNO4/c1-3-42-29-11-7-6-10-27(29)31-32(33(39)22-14-12-21(2)13-15-22)38-28-18-17-24(37)20-23(28)16-19-30(38)36(31)34(40)25-8-4-5-9-26(25)35(36)41/h4-20,30-32H,3H2,1-2H3/t30-,31-,32-/m1/s1.

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

(1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 557.62 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aR)-2-(2-ethoxyphenyl)-7-fluoro-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98382529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).