About 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57090442) has the molecular formula C28H27F3N2O4S
and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
Molecular Properties
| Compound Name | 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide |
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| PubChem CID | 57090442 |
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| Molecular Formula | C28H27F3N2O4S |
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| Molecular Weight | 544.60 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide |
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| SMILES | CC(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C(C)C)c1O |
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| InChI | InChI=1S/C28H27F3N2O4S/c1-15(2)21-11-17(12-22(16(3)4)26(21)34)13-24-23-14-20(9-10-25(23)32-27(24)35)38(36,37)33-19-7-5-18(6-8-19)28(29,30)31/h5-16,33-34H,1-4H3,(H,32,35) |
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| InChIKey | DIAGDNZAUSMOQL-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 95.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.60 |
| LogP ≤ 5 | 6.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57090442) is 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is CC(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C(C)C)c1O.
What is the InChIKey of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is DIAGDNZAUSMOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4S/c1-15(2)21-11-17(12-22(16(3)4)26(21)34)13-24-23-14-20(9-10-25(23)32-27(24)35)38(36,37)33-19-7-5-18(6-8-19)28(29,30)31/h5-16,33-34H,1-4H3,(H,32,35).
What are the key properties of 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 544.60 g/mol, XLogP of 6.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57090442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).