About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole (PubChem CID 134593709) has the molecular formula C34H32Cl2N4O
and a molecular weight of 583.56 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole.
Molecular Properties
| Compound Name | 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole |
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| PubChem CID | 134593709 |
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| Molecular Formula | C34H32Cl2N4O |
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| Molecular Weight | 583.56 g/mol |
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| Exact Mass | 582.20 |
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| IUPAC Name | 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole |
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| SMILES | CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(c5ccccc5)CC4)cc3)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C34H32Cl2N4O/c1-23(34-30(35)20-37-21-31(34)36)41-28-12-14-33-29(19-28)32(38-39-33)13-11-24-7-9-25(10-8-24)22-40-17-15-27(16-18-40)26-5-3-2-4-6-26/h2-14,19-21,23,27H,15-18,22H2,1H3,(H,38,39)/b13-11+ |
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| InChIKey | LTAAHTNOIHMFBD-ACCUITESSA-N |
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| XLogP | 8.95 |
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| TPSA | 54.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.56 |
| LogP ≤ 5 | 8.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole (CID 134593709) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCC(c5ccccc5)CC4)cc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole?
The InChIKey is LTAAHTNOIHMFBD-ACCUITESSA-N. The full InChI is InChI=1S/C34H32Cl2N4O/c1-23(34-30(35)20-37-21-31(34)36)41-28-12-14-33-29(19-28)32(38-39-33)13-11-24-7-9-25(10-8-24)22-40-17-15-27(16-18-40)26-5-3-2-4-6-26/h2-14,19-21,23,27H,15-18,22H2,1H3,(H,38,39)/b13-11+.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole has a molecular weight of 583.56 g/mol, XLogP of 8.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 134593709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).