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

C29H30N6O2S — CID 46879735

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CS(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C29H30N6O2S/c1-21-26-10-11-32-28(26)9-8-27(21)33-29-24(18-31-19-25(29)17-30)7-6-22-4-3-5-23(16-22)20-38(36,37)35-14-12-34(2)13-15-35/h3-11,16,18-19,32H,12-15,20H2,1-2H3,(H,31,33)/b7-6+
InChIKeyXOTNYFMXYDWFEU-VOTSOKGWSA-N
MW526.67 g/mol
LogP4.73
Rot. Bonds7

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 46879735) 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-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
PubChem CID46879735
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CS(=O)(=O)N3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C29H30N6O2S/c1-21-26-10-11-32-28(26)9-8-27(21)33-29-24(18-31-19-25(29)17-30)7-6-22-4-3-5-23(16-22)20-38(36,37)35-14-12-34(2)13-15-35/h3-11,16,18-19,32H,12-15,20H2,1-2H3,(H,31,33)/b7-6+
InChIKeyXOTNYFMXYDWFEU-VOTSOKGWSA-N
XLogP4.73
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Naratriptan
CID 4440
5-Vinyl-3-pyridinecarbonitrile, 14b
CID 44473011
5-Vinyl-3-pyridinecarbonitrile, 19
CID 44160269
5-Vinyl-3-pyridinecarbonitrile, 13a
CID 44251637
5-Vinyl-3-pyridinecarbonitrile, 26
CID 44251772
5-Vinyl-3-pyridinecarbonitrile, 42
CID 44251773
5-Vinyl-3-pyridinecarbonitrile, 38
CID 44251775
5-Vinyl-3-pyridinecarbonitrile, 40
CID 44251776
5-Vinyl-3-pyridinecarbonitrile, 12c
CID 44251778
5-Vinyl-3-pyridinecarbonitrile, 25
CID 44251903
5-Vinyl-3-pyridinecarbonitrile, 27
CID 44251904
5-Vinyl-3-pyridinecarbonitrile, 22
CID 44251905

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)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile (CID 46879735) is 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 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 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CS(=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)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is XOTNYFMXYDWFEU-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-21-26-10-11-32-28(26)9-8-27(21)33-29-24(18-31-19-25(29)17-30)7-6-22-4-3-5-23(16-22)20-38(36,37)35-14-12-34(2)13-15-35/h3-11,16,18-19,32H,12-15,20H2,1-2H3,(H,31,33)/b7-6+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile?
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 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-[3-[(4-methylpiperazin-1-yl)sulfonylmethyl]phenyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 46879735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).