About methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate
methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 86640868) has the molecular formula C28H25F3N2O6S
and a molecular weight of 574.58 g/mol. Its IUPAC name is methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate |
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| PubChem CID | 86640868 |
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| Molecular Formula | C28H25F3N2O6S |
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| Molecular Weight | 574.58 g/mol |
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| Exact Mass | 574.14 |
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| IUPAC Name | methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate |
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| SMILES | COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OC2Cc3ccccc3C2)cc1OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C28H25F3N2O6S/c1-33-24-9-7-19(11-21(24)16-32-33)23-14-20(8-10-27(34)37-2)25(39-40(35,36)28(29,30)31)15-26(23)38-22-12-17-5-3-4-6-18(17)13-22/h3-7,9,11,14-16,22H,8,10,12-13H2,1-2H3 |
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| InChIKey | YLRCSIVJWVLRQU-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 96.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.58 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 86640868) is methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OC2Cc3ccccc3C2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is YLRCSIVJWVLRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O6S/c1-33-24-9-7-19(11-21(24)16-32-33)23-14-20(8-10-27(34)37-2)25(39-40(35,36)28(29,30)31)15-26(23)38-22-12-17-5-3-4-6-18(17)13-22/h3-7,9,11,14-16,22H,8,10,12-13H2,1-2H3.
What are the key properties of methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 574.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,3-dihydro-1H-inden-2-yloxy)-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 86640868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).