(3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

C24H25FN2O3 — CID 118000473

About (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one

(3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (PubChem CID 118000473) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
• PubChem CID: 118000473
• Molecular Formula: C24H25FN2O3
• Molecular Weight: 408.47 g/mol
• Exact Mass: 408.18
• IUPAC Name: (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
• SMILES: CC(C)(C)CC(=O)n1cccc1C1=C/C(=C2\C(=O)Nc3cc(F)ccc32)OC1(C)C
• InChI: InChI=1S/C24H25FN2O3/c1-23(2,3)13-20(28)27-10-6-7-18(27)16-12-19(30-24(16,4)5)21-15-9-8-14(25)11-17(15)26-22(21)29/h6-12H,13H2,1-5H3,(H,26,29)/b21-19+
• InChIKey: HWJPMIYLLYXZIE-XUTLUUPISA-N
• XLogP: 5.26
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?

The IUPAC name of (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one (CID 118000473) is (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one.

What is the SMILES notation for (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?

The canonical SMILES for (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is CC(C)(C)CC(=O)n1cccc1C1=C/C(=C2\C(=O)Nc3cc(F)ccc32)OC1(C)C.

What is the InChIKey of (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?

The InChIKey is HWJPMIYLLYXZIE-XUTLUUPISA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-23(2,3)13-20(28)27-10-6-7-18(27)16-12-19(30-24(16,4)5)21-15-9-8-14(25)11-17(15)26-22(21)29/h6-12H,13H2,1-5H3,(H,26,29)/b21-19+.

What are the key properties of (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one?

(3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one has a molecular weight of 408.47 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[4-[1-(3,3-dimethylbutanoyl)pyrrol-2-yl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 118000473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).