About (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
(3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24967364) has the molecular formula C28H31FN2O3
and a molecular weight of 462.57 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one |
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| PubChem CID | 24967364 |
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| Molecular Formula | C28H31FN2O3 |
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| Molecular Weight | 462.57 g/mol |
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| Exact Mass | 462.23 |
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| IUPAC Name | (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]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(CN2CCCC(CCO)C2)cc1 |
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| InChI | InChI=1S/C28H31FN2O3/c1-28(2)23(15-25(34-28)26-22-10-9-21(29)14-24(22)30-27(26)33)20-7-5-19(6-8-20)17-31-12-3-4-18(16-31)11-13-32/h5-10,14-15,18,32H,3-4,11-13,16-17H2,1-2H3,(H,30,33)/b26-25+ |
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| InChIKey | OQQYBSIVTLCNNX-OCEACIFDSA-N |
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| XLogP | 4.98 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 462.57 |
| LogP ≤ 5 | 4.98 |
| 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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24967364) is (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCCC(CCO)C2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is OQQYBSIVTLCNNX-OCEACIFDSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-28(2)23(15-25(34-28)26-22-10-9-21(29)14-24(22)30-27(26)33)20-7-5-19(6-8-20)17-31-12-3-4-18(16-31)11-13-32/h5-10,14-15,18,32H,3-4,11-13,16-17H2,1-2H3,(H,30,33)/b26-25+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 462.57 g/mol, XLogP of 4.98, 5 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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24967364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).