About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 45484983) has the molecular formula C30H32N6O
and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile |
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| PubChem CID | 45484983 |
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| Molecular Formula | C30H32N6O |
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| Molecular Weight | 492.63 g/mol |
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| Exact Mass | 492.26 |
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| IUPAC Name | 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile |
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| SMILES | Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12 |
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| InChI | InChI=1S/C30H32N6O/c1-22-27-11-12-33-29(27)10-9-28(22)34-30-24(20-32-21-25(30)19-31)6-3-23-4-7-26(8-5-23)37-18-17-36-15-13-35(2)14-16-36/h3-12,20-21,33H,13-18H2,1-2H3,(H,32,34)/b6-3+ |
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| InChIKey | JVSULVHQOCWQHQ-ZZXKWVIFSA-N |
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| XLogP | 5.28 |
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| TPSA | 80.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.63 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile (CID 45484983) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is JVSULVHQOCWQHQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C30H32N6O/c1-22-27-11-12-33-29(27)10-9-28(22)34-30-24(20-32-21-25(30)19-31)6-3-23-4-7-26(8-5-23)37-18-17-36-15-13-35(2)14-16-36/h3-12,20-21,33H,13-18H2,1-2H3,(H,32,34)/b6-3+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 492.63 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 45484983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).