About [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone
[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone (PubChem CID 23542157) has the molecular formula C29H29F3N4O2Si
and a molecular weight of 550.66 g/mol. Its IUPAC name is [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone.
Molecular Properties
| Compound Name | [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone |
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| PubChem CID | 23542157 |
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| Molecular Formula | C29H29F3N4O2Si |
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| Molecular Weight | 550.66 g/mol |
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| Exact Mass | 550.20 |
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| IUPAC Name | [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone |
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| SMILES | C[Si](C)(C)CCOCn1c(C(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)nc2cnccc21 |
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| InChI | InChI=1S/C29H29F3N4O2Si/c1-39(2,3)15-14-38-19-36-26-12-13-33-16-24(26)34-28(36)27(37)23-18-35(25-7-5-4-6-22(23)25)17-20-8-10-21(11-9-20)29(30,31)32/h4-13,16,18H,14-15,17,19H2,1-3H3 |
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| InChIKey | IZKQRDYBGRRGIB-UHFFFAOYSA-N |
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| XLogP | 7.00 |
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| TPSA | 61.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.66 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?
The IUPAC name of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone (CID 23542157) is [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone.
What is the SMILES notation for [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?
The canonical SMILES for [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone is C[Si](C)(C)CCOCn1c(C(=O)c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)nc2cnccc21.
What is the InChIKey of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?
The InChIKey is IZKQRDYBGRRGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2Si/c1-39(2,3)15-14-38-19-36-26-12-13-33-16-24(26)34-28(36)27(37)23-18-35(25-7-5-4-6-22(23)25)17-20-8-10-21(11-9-20)29(30,31)32/h4-13,16,18H,14-15,17,19H2,1-3H3.
What are the key properties of [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone?
[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone has a molecular weight of 550.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-[1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-2-yl]methanone is sourced from PubChem (CID 23542157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).