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

C32H28FNO4 — CID 3805491

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

1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 3805491) has the molecular formula C32H28FNO4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 3805491
• Molecular Formula: C32H28FNO4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc(C2C(C(=O)C(C)(C)C)N3c4ccc(F)cc4C=CC3C23C(=O)c2ccccc2C3=O)cc1
• InChI: InChI=1S/C32H28FNO4/c1-31(2,3)30(37)27-26(18-9-13-21(38-4)14-10-18)32(28(35)22-7-5-6-8-23(22)29(32)36)25-16-11-19-17-20(33)12-15-24(19)34(25)27/h5-17,25-27H,1-4H3
• InChIKey: FWZVKFWTTDXTHQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.88
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 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 3805491) is 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc(C2C(C(=O)C(C)(C)C)N3c4ccc(F)cc4C=CC3C23C(=O)c2ccccc2C3=O)cc1.

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

The InChIKey is FWZVKFWTTDXTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO4/c1-31(2,3)30(37)27-26(18-9-13-21(38-4)14-10-18)32(28(35)22-7-5-6-8-23(22)29(32)36)25-16-11-19-17-20(33)12-15-24(19)34(25)27/h5-17,25-27H,1-4H3.

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

1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 509.58 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyl)-7-fluoro-2-(4-methoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 3805491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).