About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 46879734) has the molecular formula C29H30N6O2S
and a molecular weight of 526.67 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile |
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| PubChem CID | 46879734 |
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| Molecular Formula | C29H30N6O2S |
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| Molecular Weight | 526.67 g/mol |
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| Exact Mass | 526.22 |
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| IUPAC Name | 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile |
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| SMILES | Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12 |
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| InChI | InChI=1S/C29H30N6O2S/c1-21-26-11-12-32-28(26)10-9-27(21)33-29-24(18-31-19-25(29)17-30)8-7-22-3-5-23(6-4-22)20-38(36,37)35-15-13-34(2)14-16-35/h3-12,18-19,32H,13-16,20H2,1-2H3,(H,31,33)/b8-7+ |
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| InChIKey | PHDOQFYDQFLEMJ-BQYQJAHWSA-N |
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| XLogP | 4.73 |
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| TPSA | 105.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.67 |
| LogP ≤ 5 | 4.73 |
| 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-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (CID 46879734) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is PHDOQFYDQFLEMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-21-26-11-12-32-28(26)10-9-27(21)33-29-24(18-31-19-25(29)17-30)8-7-22-3-5-23(6-4-22)20-38(36,37)35-15-13-34(2)14-16-35/h3-12,18-19,32H,13-16,20H2,1-2H3,(H,31,33)/b8-7+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 526.67 g/mol, XLogP of 4.73, 7 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-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 46879734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).