About (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid (PubChem CID 68879648) has the molecular formula C30H38FNO4Si
and a molecular weight of 523.72 g/mol. Its IUPAC name is (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid.
Molecular Properties
| Compound Name | (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid |
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| PubChem CID | 68879648 |
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| Molecular Formula | C30H38FNO4Si |
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| Molecular Weight | 523.72 g/mol |
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| Exact Mass | 523.26 |
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| IUPAC Name | (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid |
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| SMILES | CC(C)n1c(/C=C/C(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 |
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| InChI | InChI=1S/C30H38FNO4Si/c1-20(2)32-26-11-9-8-10-25(26)29(21-12-14-22(31)15-13-21)27(32)17-16-23(33)18-24(19-28(34)35)36-37(6,7)30(3,4)5/h8-17,20,24H,18-19H2,1-7H3,(H,34,35)/b17-16+/t24-/m1/s1 |
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| InChIKey | RMJLPGVPDLLHFI-GQRCBVMOSA-N |
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| XLogP | 7.87 |
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| TPSA | 68.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 523.72 |
| LogP ≤ 5 | 7.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?
The IUPAC name of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid (CID 68879648) is (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid.
What is the SMILES notation for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?
The canonical SMILES for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid is CC(C)n1c(/C=C/C(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?
The InChIKey is RMJLPGVPDLLHFI-GQRCBVMOSA-N. The full InChI is InChI=1S/C30H38FNO4Si/c1-20(2)32-26-11-9-8-10-25(26)29(21-12-14-22(31)15-13-21)27(32)17-16-23(33)18-24(19-28(34)35)36-37(6,7)30(3,4)5/h8-17,20,24H,18-19H2,1-7H3,(H,34,35)/b17-16+/t24-/m1/s1.
What are the key properties of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid has a molecular weight of 523.72 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid is sourced from PubChem (CID 68879648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).