About 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde
6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde (PubChem CID 140933581) has the molecular formula C26H27BrClNO3Si
and a molecular weight of 544.95 g/mol. Its IUPAC name is 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde.
Molecular Properties
| Compound Name | 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde |
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| PubChem CID | 140933581 |
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| Molecular Formula | C26H27BrClNO3Si |
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| Molecular Weight | 544.95 g/mol |
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| Exact Mass | 543.06 |
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| IUPAC Name | 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde |
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| SMILES | C[Si](C)(C)CCOc1nc(O[C@H]2CCc3c(-c4cccc(Br)c4Cl)cccc32)ccc1C=O |
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| InChI | InChI=1S/C26H27BrClNO3Si/c1-33(2,3)15-14-31-26-17(16-30)10-13-24(29-26)32-23-12-11-19-18(6-4-7-20(19)23)21-8-5-9-22(27)25(21)28/h4-10,13,16,23H,11-12,14-15H2,1-3H3/t23-/m0/s1 |
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| InChIKey | JPGNKDJTOLNHKG-QHCPKHFHSA-N |
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| XLogP | 7.76 |
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| TPSA | 48.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.95 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde (CID 140933581) is 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde is C[Si](C)(C)CCOc1nc(O[C@H]2CCc3c(-c4cccc(Br)c4Cl)cccc32)ccc1C=O.
What is the InChIKey of 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde?
The InChIKey is JPGNKDJTOLNHKG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27BrClNO3Si/c1-33(2,3)15-14-31-26-17(16-30)10-13-24(29-26)32-23-12-11-19-18(6-4-7-20(19)23)21-8-5-9-22(27)25(21)28/h4-10,13,16,23H,11-12,14-15H2,1-3H3/t23-/m0/s1.
What are the key properties of 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde?
6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde has a molecular weight of 544.95 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-4-(3-bromo-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-(2-trimethylsilylethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 140933581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).