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

C28H30N6O — CID 44574313

IUPAC4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C28H30N6O/c1-20-15-27-22(7-8-31-27)16-26(20)32-28-23(17-29)18-30-19-25(28)21-3-5-24(6-4-21)35-14-13-34-11-9-33(2)10-12-34/h3-8,15-16,18-19,31H,9-14H2,1-2H3,(H,30,32)
InChIKeyUOHOMVNTUXAPFC-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.78
Rot. Bonds7

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

4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 44574313) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID44574313
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C28H30N6O/c1-20-15-27-22(7-8-31-27)16-26(20)32-28-23(17-29)18-30-19-25(28)21-3-5-24(6-4-21)35-14-13-34-11-9-33(2)10-12-34/h3-8,15-16,18-19,31H,9-14H2,1-2H3,(H,30,32)
InChIKeyUOHOMVNTUXAPFC-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-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile (CID 44574313) is 4-[(6-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-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is Cc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is UOHOMVNTUXAPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-20-15-27-22(7-8-31-27)16-26(20)32-28-23(17-29)18-30-19-25(28)21-3-5-24(6-4-21)35-14-13-34-11-9-33(2)10-12-34/h3-8,15-16,18-19,31H,9-14H2,1-2H3,(H,30,32).
What are the key properties of 4-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile?
4-[(6-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-[(6-methyl-1H-indol-5-yl)amino]-5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 44574313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).