About 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate
2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 86678009) has the molecular formula C40H38N5O3Si-
and a molecular weight of 664.86 g/mol. Its IUPAC name is 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate.
Molecular Properties
| Compound Name | 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate |
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| PubChem CID | 86678009 |
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| Molecular Formula | C40H38N5O3Si- |
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| Molecular Weight | 664.86 g/mol |
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| Exact Mass | 664.27 |
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| IUPAC Name | 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate |
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| SMILES | Cn1nc(-c2cnc3c(n2)c(C(=O)[O-])cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(O[Si](C)(C)C(C)(C)C)ccc21 |
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| InChI | InChI=1S/C40H39N5O3Si/c1-39(2,3)49(5,6)48-30-22-23-34-31(24-30)35(43-44(34)4)33-25-41-37-36(42-33)32(38(46)47)26-45(37)40(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-26H,1-6H3,(H,46,47)/p-1 |
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| InChIKey | NIYZETDQZPXISK-UHFFFAOYSA-M |
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| XLogP | 7.57 |
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| TPSA | 97.89 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 | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.86 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate (CID 86678009) is 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate is Cn1nc(-c2cnc3c(n2)c(C(=O)[O-])cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(O[Si](C)(C)C(C)(C)C)ccc21.
What is the InChIKey of 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is NIYZETDQZPXISK-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H39N5O3Si/c1-39(2,3)49(5,6)48-30-22-23-34-31(24-30)35(43-44(34)4)33-25-41-37-36(42-33)32(38(46)47)26-45(37)40(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-26H,1-6H3,(H,46,47)/p-1.
What are the key properties of 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate?
2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 664.86 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[tert-butyl(dimethyl)silyl]oxy-1-methylindazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 86678009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).