4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile

C23H25N5 — CID 46886394

IUPAC4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile
SMILESCc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIInChI=1S/C23H25N5/c1-17-20(15-24)7-9-22-23(17)21(25-26-22)8-6-18-4-3-5-19(14-18)16-28-12-10-27(2)11-13-28/h3-9,14H,10-13,16H2,1-2H3,(H,25,26)/b8-6+
InChIKeyXTWXMJDVQOEURD-SOFGYWHQSA-N
MW371.49 g/mol
LogP3.66
Rot. Bonds4

About 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile

4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile (PubChem CID 46886394) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile
PubChem CID46886394
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile
SMILESCc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIInChI=1S/C23H25N5/c1-17-20(15-24)7-9-22-23(17)21(25-26-22)8-6-18-4-3-5-19(14-18)16-28-12-10-27(2)11-13-28/h3-9,14H,10-13,16H2,1-2H3,(H,25,26)/b8-6+
InChIKeyXTWXMJDVQOEURD-SOFGYWHQSA-N
XLogP3.66
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile?
The IUPAC name of 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile (CID 46886394) is 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile.
What is the SMILES notation for 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile?
The canonical SMILES for 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile is Cc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12.
What is the InChIKey of 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile?
The InChIKey is XTWXMJDVQOEURD-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H25N5/c1-17-20(15-24)7-9-22-23(17)21(25-26-22)8-6-18-4-3-5-19(14-18)16-28-12-10-27(2)11-13-28/h3-9,14H,10-13,16H2,1-2H3,(H,25,26)/b8-6+.
What are the key properties of 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile?
4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile has a molecular weight of 371.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazole-5-carbonitrile is sourced from PubChem (CID 46886394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).