2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H28FNO6 — CID 4916362

About 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 4916362) has the molecular formula C36H28FNO6 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 4916362
• Molecular Formula: C36H28FNO6
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc(C(=O)C2C(c3ccc(OC)c(OC)c3)C3(C(=O)c4ccccc4C3=O)C3C=Cc4cc(F)ccc4N23)c1
• InChI: InChI=1S/C36H28FNO6/c1-42-24-8-6-7-22(18-24)33(39)32-31(21-11-15-28(43-2)29(19-21)44-3)36(34(40)25-9-4-5-10-26(25)35(36)41)30-16-12-20-17-23(37)13-14-27(20)38(30)32/h4-19,30-32H,1-3H3
• InChIKey: DCSGPQSKPVQVDX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 4916362) is 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc(C(=O)C2C(c3ccc(OC)c(OC)c3)C3(C(=O)c4ccccc4C3=O)C3C=Cc4cc(F)ccc4N23)c1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is DCSGPQSKPVQVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FNO6/c1-42-24-8-6-7-22(18-24)33(39)32-31(21-11-15-28(43-2)29(19-21)44-3)36(34(40)25-9-4-5-10-26(25)35(36)41)30-16-12-20-17-23(37)13-14-27(20)38(30)32/h4-19,30-32H,1-3H3.

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

2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 589.62 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-7-fluoro-1-(3-methoxybenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 4916362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).