About [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate
[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate (PubChem CID 127034082) has the molecular formula C29H19F6N7O2
and a molecular weight of 611.51 g/mol. Its IUPAC name is [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate.
Molecular Properties
| Compound Name | [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate |
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| PubChem CID | 127034082 |
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| Molecular Formula | C29H19F6N7O2 |
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| Molecular Weight | 611.51 g/mol |
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| Exact Mass | 611.15 |
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| IUPAC Name | [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate |
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| SMILES | O=C(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)c1cc2ccccc2n1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1 |
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| InChI | InChI=1S/C29H19F6N7O2/c30-28(31,32)19-6-3-8-23(12-19)41-15-21(36-38-41)14-40-25-10-2-1-5-18(25)11-26(40)27(43)44-17-22-16-42(39-37-22)24-9-4-7-20(13-24)29(33,34)35/h1-13,15-16H,14,17H2 |
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| InChIKey | OAKZEEPGRXWNLD-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 92.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.51 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate?
The IUPAC name of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate (CID 127034082) is [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate.
What is the SMILES notation for [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate?
The canonical SMILES for [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate is O=C(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)c1cc2ccccc2n1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate?
The InChIKey is OAKZEEPGRXWNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F6N7O2/c30-28(31,32)19-6-3-8-23(12-19)41-15-21(36-38-41)14-40-25-10-2-1-5-18(25)11-26(40)27(43)44-17-22-16-42(39-37-22)24-9-4-7-20(13-24)29(33,34)35/h1-13,15-16H,14,17H2.
What are the key properties of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate?
[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate has a molecular weight of 611.51 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl 1-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]indole-2-carboxylate is sourced from PubChem (CID 127034082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).