About (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
(3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24966643) has the molecular formula C27H27FN2O4
and a molecular weight of 462.52 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one |
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| PubChem CID | 24966643 |
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| Molecular Formula | C27H27FN2O4 |
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| Molecular Weight | 462.52 g/mol |
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| Exact Mass | 462.20 |
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| IUPAC Name | (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one |
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| SMILES | CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCCC(CO)C2)cc1 |
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| InChI | InChI=1S/C27H27FN2O4/c1-27(2)21(13-23(34-27)24-20-10-9-19(28)12-22(20)29-25(24)32)17-5-7-18(8-6-17)26(33)30-11-3-4-16(14-30)15-31/h5-10,12-13,16,31H,3-4,11,14-15H2,1-2H3,(H,29,32)/b24-23+ |
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| InChIKey | AMOMOWVJKJHHAU-WCWDXBQESA-N |
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| XLogP | 4.23 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.52 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24966643) is (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCCC(CO)C2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is AMOMOWVJKJHHAU-WCWDXBQESA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-27(2)21(13-23(34-27)24-20-10-9-19(28)12-22(20)29-25(24)32)17-5-7-18(8-6-17)26(33)30-11-3-4-16(14-30)15-31/h5-10,12-13,16,31H,3-4,11,14-15H2,1-2H3,(H,29,32)/b24-23+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 462.52 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24966643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).