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

C29H30N6O2S — CID 45375866

IUPAC6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C29H30N6O2S/c1-20-25-11-12-31-28(25)10-9-27(20)33-29-23(18-30)19-32-21(2)26(29)8-7-22-5-4-6-24(17-22)38(36,37)35-15-13-34(3)14-16-35/h4-12,17,19,31H,13-16H2,1-3H3,(H,32,33)/b8-7+
InChIKeyKRMLZRDHQHQPJW-BQYQJAHWSA-N
MW526.67 g/mol
LogP4.90
Rot. Bonds6

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

6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 45375866) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]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)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID45375866
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C29H30N6O2S/c1-20-25-11-12-31-28(25)10-9-27(20)33-29-23(18-30)19-32-21(2)26(29)8-7-22-5-4-6-24(17-22)38(36,37)35-15-13-34(3)14-16-35/h4-12,17,19,31H,13-16H2,1-3H3,(H,32,33)/b8-7+
InChIKeyKRMLZRDHQHQPJW-BQYQJAHWSA-N
XLogP4.90
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]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)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile (CID 45375866) is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]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)sulfonylphenyl]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)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile is Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1cccc(S(=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)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is KRMLZRDHQHQPJW-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-20-25-11-12-31-28(25)10-9-27(20)33-29-23(18-30)19-32-21(2)26(29)8-7-22-5-4-6-24(17-22)38(36,37)35-15-13-34(3)14-16-35/h4-12,17,19,31H,13-16H2,1-3H3,(H,32,33)/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)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile?
6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 526.67 g/mol, XLogP of 4.90, 6 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)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 45375866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).