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

C28H30N6O — CID 24825721

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C28H30N6O/c1-20-24-9-10-31-27(24)8-7-26(20)32-28-22(17-29)18-30-19-25(28)21-3-5-23(6-4-21)35-16-15-34-13-11-33(2)12-14-34/h3-10,18-19,31H,11-16H2,1-2H3,(H,30,32)
InChIKeyLTGPAFCQBMWTBC-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.78
Rot. Bonds7

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 24825721) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID24825721
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C28H30N6O/c1-20-24-9-10-31-27(24)8-7-26(20)32-28-22(17-29)18-30-19-25(28)21-3-5-23(6-4-21)35-16-15-34-13-11-33(2)12-14-34/h3-10,18-19,31H,11-16H2,1-2H3,(H,30,32)
InChIKeyLTGPAFCQBMWTBC-UHFFFAOYSA-N
XLogP4.78
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.78
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-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (CID 24825721) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is LTGPAFCQBMWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-20-24-9-10-31-27(24)8-7-26(20)32-28-22(17-29)18-30-19-25(28)21-3-5-23(6-4-21)35-16-15-34-13-11-33(2)12-14-34/h3-10,18-19,31H,11-16H2,1-2H3,(H,30,32).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.78, 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-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 24825721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).