6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile

C30H32N6O2S — CID 46879778

IUPAC6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(CS(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C30H32N6O2S/c1-21-26-11-12-32-29(26)10-9-28(21)34-30-25(18-31)19-33-22(2)27(30)8-7-23-5-4-6-24(17-23)20-39(37,38)36-15-13-35(3)14-16-36/h4-12,17,19,32H,13-16,20H2,1-3H3,(H,33,34)/b8-7+
InChIKeyZQKCTEOSJBBWBB-BQYQJAHWSA-N
MW540.69 g/mol
LogP5.04
Rot. Bonds7

About 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile

6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 46879778) 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-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID46879778
Molecular FormulaC30H32N6O2S
Molecular Weight540.69 g/mol
Exact Mass540.23
IUPAC Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(CS(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C30H32N6O2S/c1-21-26-11-12-32-29(26)10-9-28(21)34-30-25(18-31)19-33-22(2)27(30)8-7-23-5-4-6-24(17-23)20-39(37,38)36-15-13-35(3)14-16-36/h4-12,17,19,32H,13-16,20H2,1-3H3,(H,33,34)/b8-7+
InChIKeyZQKCTEOSJBBWBB-BQYQJAHWSA-N
XLogP5.04
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(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-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (CID 46879778) is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(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-[3-[(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-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(CS(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is ZQKCTEOSJBBWBB-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-21-26-11-12-32-29(26)10-9-28(21)34-30-25(18-31)19-33-22(2)27(30)8-7-23-5-4-6-24(17-23)20-39(37,38)36-15-13-35(3)14-16-36/h4-12,17,19,32H,13-16,20H2,1-3H3,(H,33,34)/b8-7+.
What are the key properties of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(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-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 46879778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).