About 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane
2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 171053703) has the molecular formula C36H43FN4O3Si
and a molecular weight of 626.85 g/mol. Its IUPAC name is 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 171053703 |
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| Molecular Formula | C36H43FN4O3Si |
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| Molecular Weight | 626.85 g/mol |
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| Exact Mass | 626.31 |
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| IUPAC Name | 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane |
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| SMILES | CCc1cc(OCOCC[Si](C)(C)C)ccc1-c1ccc2c(-c3nccn3Cc3ccccc3)nn(C3CCCCO3)c2c1F |
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| InChI | InChI=1S/C36H43FN4O3Si/c1-5-27-23-28(44-25-42-21-22-45(2,3)4)14-15-29(27)30-16-17-31-34(36-38-18-19-40(36)24-26-11-7-6-8-12-26)39-41(35(31)33(30)37)32-13-9-10-20-43-32/h6-8,11-12,14-19,23,32H,5,9-10,13,20-22,24-25H2,1-4H3 |
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| InChIKey | LMVDSEVCHLYQAJ-UHFFFAOYSA-N |
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| XLogP | 8.71 |
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| TPSA | 63.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.85 |
| LogP ≤ 5 | 8.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane (CID 171053703) is 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane is CCc1cc(OCOCC[Si](C)(C)C)ccc1-c1ccc2c(-c3nccn3Cc3ccccc3)nn(C3CCCCO3)c2c1F.
What is the InChIKey of 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is LMVDSEVCHLYQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O3Si/c1-5-27-23-28(44-25-42-21-22-45(2,3)4)14-15-29(27)30-16-17-31-34(36-38-18-19-40(36)24-26-11-7-6-8-12-26)39-41(35(31)33(30)37)32-13-9-10-20-43-32/h6-8,11-12,14-19,23,32H,5,9-10,13,20-22,24-25H2,1-4H3.
What are the key properties of 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 626.85 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(1-benzylimidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171053703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).