About 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 86764999) has the molecular formula C25H17F3IN3O6
and a molecular weight of 639.32 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid.
Molecular Properties
| Compound Name | 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid |
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| PubChem CID | 86764999 |
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| Molecular Formula | C25H17F3IN3O6 |
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| Molecular Weight | 639.32 g/mol |
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| Exact Mass | 639.01 |
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| IUPAC Name | 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid |
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| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OC(F)(F)F)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
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| InChI | InChI=1S/C25H17F3IN3O6/c1-32-18-11-19(33)17(24(36)37)10-16(18)20(29)21(32)12-4-2-5-13(8-12)30-22(34)23(35)31-14-6-3-7-15(9-14)38-25(26,27)28/h2-11,33H,1H3,(H,30,34)(H,31,35)(H,36,37) |
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| InChIKey | FMHDFTTWGHYCSC-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 639.32 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid (CID 86764999) is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OC(F)(F)F)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is FMHDFTTWGHYCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3IN3O6/c1-32-18-11-19(33)17(24(36)37)10-16(18)20(29)21(32)12-4-2-5-13(8-12)30-22(34)23(35)31-14-6-3-7-15(9-14)38-25(26,27)28/h2-11,33H,1H3,(H,30,34)(H,31,35)(H,36,37).
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 639.32 g/mol, XLogP of 5.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-[3-(trifluoromethoxy)anilino]acetyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 86764999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).