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

C28H28N6O2S — CID 45375865

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C28H28N6O2S/c1-20-25-10-11-31-27(25)9-8-26(20)32-28-22(18-30-19-23(28)17-29)7-6-21-4-3-5-24(16-21)37(35,36)34-14-12-33(2)13-15-34/h3-11,16,18-19,31H,12-15H2,1-2H3,(H,30,32)/b7-6+
InChIKeyGMQQMSKNSNVPOW-VOTSOKGWSA-N
MW512.64 g/mol
LogP4.59
Rot. Bonds6

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 45375865) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID45375865
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C28H28N6O2S/c1-20-25-10-11-31-27(25)9-8-26(20)32-28-22(18-30-19-23(28)17-29)7-6-21-4-3-5-24(16-21)37(35,36)34-14-12-33(2)13-15-34/h3-11,16,18-19,31H,12-15H2,1-2H3,(H,30,32)/b7-6+
InChIKeyGMQQMSKNSNVPOW-VOTSOKGWSA-N
XLogP4.59
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile (CID 45375865) is 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 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 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is GMQQMSKNSNVPOW-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-20-25-10-11-31-27(25)9-8-26(20)32-28-22(18-30-19-23(28)17-29)7-6-21-4-3-5-24(16-21)37(35,36)34-14-12-33(2)13-15-34/h3-11,16,18-19,31H,12-15H2,1-2H3,(H,30,32)/b7-6+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile?
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 512.64 g/mol, XLogP of 4.59, 6 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-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 45375865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).