About 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 46879777) has the molecular formula C30H32N6O2S
and a molecular weight of 540.69 g/mol. Its IUPAC name is 6-methyl-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 | 6-methyl-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 | 46879777 |
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| Molecular Formula | C30H32N6O2S |
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| Molecular Weight | 540.69 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | 6-methyl-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 | Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 |
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| InChI | InChI=1S/C30H32N6O2S/c1-21-26-12-13-32-29(26)11-10-28(21)34-30-25(18-31)19-33-22(2)27(30)9-8-23-4-6-24(7-5-23)20-39(37,38)36-16-14-35(3)15-17-36/h4-13,19,32H,14-17,20H2,1-3H3,(H,33,34)/b9-8+ |
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| InChIKey | NIAJEEMQNUPFJB-CMDGGOBGSA-N |
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| XLogP | 5.04 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.69 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 6-methyl-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 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (CID 46879777) is 6-methyl-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 6-methyl-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 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 6-methyl-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 NIAJEEMQNUPFJB-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-21-26-12-13-32-29(26)11-10-28(21)34-30-25(18-31)19-33-22(2)27(30)9-8-23-4-6-24(7-5-23)20-39(37,38)36-16-14-35(3)15-17-36/h4-13,19,32H,14-17,20H2,1-3H3,(H,33,34)/b9-8+.
What are the key properties of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[4-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
6-methyl-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 540.69 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-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 46879777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).