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

C29H32N6O — CID 44573903

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C29H32N6O/c1-21-25-10-11-32-28(25)9-8-27(21)33-29-23(18-30)19-31-20-26(29)22-4-6-24(7-5-22)36-17-3-12-35-15-13-34(2)14-16-35/h4-11,19-20,32H,3,12-17H2,1-2H3,(H,31,33)
InChIKeyREVNTLJVVFYWNE-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.17
Rot. Bonds8

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

4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 44573903) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile
PubChem CID44573903
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C29H32N6O/c1-21-25-10-11-32-28(25)9-8-27(21)33-29-23(18-30)19-31-20-26(29)22-4-6-24(7-5-22)36-17-3-12-35-15-13-34(2)14-16-35/h4-11,19-20,32H,3,12-17H2,1-2H3,(H,31,33)
InChIKeyREVNTLJVVFYWNE-UHFFFAOYSA-N
XLogP5.17
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile (CID 44573903) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is REVNTLJVVFYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-21-25-10-11-32-28(25)9-8-27(21)33-29-23(18-30)19-31-20-26(29)22-4-6-24(7-5-22)36-17-3-12-35-15-13-34(2)14-16-35/h4-11,19-20,32H,3,12-17H2,1-2H3,(H,31,33).
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 480.62 g/mol, XLogP of 5.17, 8 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-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 44573903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).