About (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide (PubChem CID 175263246) has the molecular formula C26H25FN4O4S
and a molecular weight of 508.58 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide |
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| PubChem CID | 175263246 |
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| Molecular Formula | C26H25FN4O4S |
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| Molecular Weight | 508.58 g/mol |
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| Exact Mass | 508.16 |
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| IUPAC Name | (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide |
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| SMILES | C=CC(c1ccc(C)cc1O)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21 |
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| InChI | InChI=1S/C26H25FN4O4S/c1-5-24(21-8-6-16(2)14-23(21)32)36(34,35)29-25(33)11-9-20-17(3)28-30(4)26(20)31-13-12-18-15-19(27)7-10-22(18)31/h5-15,24,32H,1H2,2-4H3,(H,29,33)/b11-9+ |
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| InChIKey | PVQKSXSDNZLCKJ-PKNBQFBNSA-N |
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| XLogP | 4.21 |
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| TPSA | 106.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.58 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide (CID 175263246) is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide is C=CC(c1ccc(C)cc1O)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
The InChIKey is PVQKSXSDNZLCKJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-5-24(21-8-6-16(2)14-23(21)32)36(34,35)29-25(33)11-9-20-17(3)28-30(4)26(20)31-13-12-18-15-19(27)7-10-22(18)31/h5-15,24,32H,1H2,2-4H3,(H,29,33)/b11-9+.
What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide?
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide has a molecular weight of 508.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide is sourced from PubChem (CID 175263246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).