About [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane
[4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane (PubChem CID 176852549) has the molecular formula C32H40F2N2O2Si
and a molecular weight of 550.77 g/mol. Its IUPAC name is [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane.
Molecular Properties
| Compound Name | [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane |
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| PubChem CID | 176852549 |
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| Molecular Formula | C32H40F2N2O2Si |
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| Molecular Weight | 550.77 g/mol |
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| Exact Mass | 550.28 |
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| IUPAC Name | [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane |
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| SMILES | [C-]#[N+]c1cc(C(OC2CCCCO2)c2c(F)cc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2C=C)ccc1F |
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| InChI | InChI=1S/C32H40F2N2O2Si/c1-9-24-25-15-16-36(39(20(2)3,21(4)5)22(6)7)29(25)19-27(34)31(24)32(38-30-12-10-11-17-37-30)23-13-14-26(33)28(18-23)35-8/h9,13-16,18-22,30,32H,1,10-12,17H2,2-7H3 |
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| InChIKey | TZUQDFAMUZUQPC-UHFFFAOYSA-N |
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| XLogP | 9.77 |
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| TPSA | 27.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 550.77 |
| LogP ≤ 5 | 9.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane (CID 176852549) is [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane is [C-]#[N+]c1cc(C(OC2CCCCO2)c2c(F)cc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2C=C)ccc1F.
What is the InChIKey of [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane?
The InChIKey is TZUQDFAMUZUQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O2Si/c1-9-24-25-15-16-36(39(20(2)3,21(4)5)22(6)7)29(25)19-27(34)31(24)32(38-30-12-10-11-17-37-30)23-13-14-26(33)28(18-23)35-8/h9,13-16,18-22,30,32H,1,10-12,17H2,2-7H3.
What are the key properties of [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane?
[4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane has a molecular weight of 550.77 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethenyl-6-fluoro-5-[(4-fluoro-3-isocyanophenyl)-(oxan-2-yloxy)methyl]indol-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 176852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).