About 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 59128688) has the molecular formula C35H35BrN4OSi
and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 59128688 |
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| Molecular Formula | C35H35BrN4OSi |
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| Molecular Weight | 635.68 g/mol |
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| Exact Mass | 634.18 |
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| IUPAC Name | 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21 |
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| InChI | InChI=1S/C35H35BrN4OSi/c1-42(2,3)20-19-41-26-39-25-33(32-21-31(36)23-37-34(32)39)27-22-38-40(24-27)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-25H,19-20,26H2,1-3H3 |
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| InChIKey | ZZXPWUCVXSMOBQ-UHFFFAOYSA-N |
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| XLogP | 8.81 |
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| TPSA | 44.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.68 |
| LogP ≤ 5 | 8.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 59128688) is 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.
What is the InChIKey of 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is ZZXPWUCVXSMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BrN4OSi/c1-42(2,3)20-19-41-26-39-25-33(32-21-31(36)23-37-34(32)39)27-22-38-40(24-27)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-25H,19-20,26H2,1-3H3.
What are the key properties of 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 635.68 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 59128688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).