About tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane
tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane (PubChem CID 170610080) has the molecular formula C27H39ClN6O2Si
and a molecular weight of 543.19 g/mol. Its IUPAC name is tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane |
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| PubChem CID | 170610080 |
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| Molecular Formula | C27H39ClN6O2Si |
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| Molecular Weight | 543.19 g/mol |
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| Exact Mass | 542.26 |
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| IUPAC Name | tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane |
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| SMILES | CN1NN(CCO[Si](C)(C)C(C)(C)C)C=C1n1cc(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)cc21 |
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| InChI | InChI=1S/C27H39ClN6O2Si/c1-27(2,3)37(5,6)36-14-12-32-19-25(31(4)30-32)33-18-23(22-11-10-21(28)15-24(22)33)20-16-29-34(17-20)26-9-7-8-13-35-26/h10-11,15-19,26,30H,7-9,12-14H2,1-6H3 |
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| InChIKey | QVQUPECEGLLINU-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 59.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.19 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane (CID 170610080) is tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane is CN1NN(CCO[Si](C)(C)C(C)(C)C)C=C1n1cc(-c2cnn(C3CCCCO3)c2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane?
The InChIKey is QVQUPECEGLLINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN6O2Si/c1-27(2,3)37(5,6)36-14-12-32-19-25(31(4)30-32)33-18-23(22-11-10-21(28)15-24(22)33)20-16-29-34(17-20)26-9-7-8-13-35-26/h10-11,15-19,26,30H,7-9,12-14H2,1-6H3.
What are the key properties of tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane has a molecular weight of 543.19 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-[6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]-3-methyl-2H-triazol-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 170610080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).