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

C27H28N6 — CID 45487595

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C27H28N6/c1-19-23-9-10-30-26(23)8-7-25(19)31-27-22(15-28)16-29-17-24(27)21-5-3-20(4-6-21)18-33-13-11-32(2)12-14-33/h3-10,16-17,30H,11-14,18H2,1-2H3,(H,29,31)
InChIKeyAZEVIHVCFXQWCI-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.90
Rot. Bonds5

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile (PubChem CID 45487595) 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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile
PubChem CID45487595
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C27H28N6/c1-19-23-9-10-30-26(23)8-7-25(19)31-27-22(15-28)16-29-17-24(27)21-5-3-20(4-6-21)18-33-13-11-32(2)12-14-33/h3-10,16-17,30H,11-14,18H2,1-2H3,(H,29,31)
InChIKeyAZEVIHVCFXQWCI-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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Related Compounds

CID 11609586
CID 11609586
CID 71059746
CID 71059746
CID 70957463
CID 70957463
CID 58144
CID 58144
CID 2946841
CID 2946841
CID 60547
CID 60547
CID 12248889
CID 12248889
CID 9930376
CID 9930376
CID 44473011
CID 44473011
CID 9994674
CID 9994674
CID 563075
CID 563075
CID 159481
CID 159481

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile (CID 45487595) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is AZEVIHVCFXQWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c1-19-23-9-10-30-26(23)8-7-25(19)31-27-22(15-28)16-29-17-24(27)21-5-3-20(4-6-21)18-33-13-11-32(2)12-14-33/h3-10,16-17,30H,11-14,18H2,1-2H3,(H,29,31).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[(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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 45487595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).