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

C27H28N6 — CID 45487596

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C27H28N6/c1-19-23-8-9-30-26(23)7-6-25(19)31-27-22(15-28)16-29-17-24(27)21-5-3-4-20(14-21)18-33-12-10-32(2)11-13-33/h3-9,14,16-17,30H,10-13,18H2,1-2H3,(H,29,31)
InChIKeyAJWYNSXOWAWFRT-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.90
Rot. Bonds5

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile (PubChem CID 45487596) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile
PubChem CID45487596
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C27H28N6/c1-19-23-8-9-30-26(23)7-6-25(19)31-27-22(15-28)16-29-17-24(27)21-5-3-4-20(14-21)18-33-12-10-32(2)11-13-33/h3-9,14,16-17,30H,10-13,18H2,1-2H3,(H,29,31)
InChIKeyAJWYNSXOWAWFRT-UHFFFAOYSA-N
XLogP4.90
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile (CID 45487596) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is AJWYNSXOWAWFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c1-19-23-8-9-30-26(23)7-6-25(19)31-27-22(15-28)16-29-17-24(27)21-5-3-4-20(14-21)18-33-12-10-32(2)11-13-33/h3-9,14,16-17,30H,10-13,18H2,1-2H3,(H,29,31).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 436.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 45487596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).