About 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 46881556) has the molecular formula C29H29N5O
and a molecular weight of 463.59 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile |
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| PubChem CID | 46881556 |
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| Molecular Formula | C29H29N5O |
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| Molecular Weight | 463.59 g/mol |
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| Exact Mass | 463.24 |
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| IUPAC Name | 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile |
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| SMILES | Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12 |
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| InChI | InChI=1S/C29H29N5O/c1-20-26-10-13-32-28(26)9-8-27(20)33-29-23(17-31-18-24(29)16-30)7-6-21-2-4-22(5-3-21)19-34-14-11-25(35)12-15-34/h2-10,13,17-18,25,32,35H,11-12,14-15,19H2,1H3,(H,31,33)/b7-6+ |
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| InChIKey | CLENZPTUQALSKC-VOTSOKGWSA-N |
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| XLogP | 5.61 |
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| TPSA | 87.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 463.59 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 46881556) is 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is CLENZPTUQALSKC-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H29N5O/c1-20-26-10-13-32-28(26)9-8-27(20)33-29-23(17-31-18-24(29)16-30)7-6-21-2-4-22(5-3-21)19-34-14-11-25(35)12-15-34/h2-10,13,17-18,25,32,35H,11-12,14-15,19H2,1H3,(H,31,33)/b7-6+.
What are the key properties of 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 463.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 46881556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).