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

C29H33N5 — CID 46886395

IUPAC3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2ccc3[nH]nc(/C=C/c4cccc(CN5CCN(C)CC5)c4)c3c2C)c1
InChIInChI=1S/C29H33N5/c1-20-15-24(18-25(30)16-20)26-8-10-28-29(21(26)2)27(31-32-28)9-7-22-5-4-6-23(17-22)19-34-13-11-33(3)12-14-34/h4-10,15-18H,11-14,19,30H2,1-3H3,(H,31,32)/b9-7+
InChIKeyFMMQGWSMYANLDD-VQHVLOKHSA-N
MW451.62 g/mol
LogP5.35
Rot. Bonds5

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

3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline (PubChem CID 46886395) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline
PubChem CID46886395
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2ccc3[nH]nc(/C=C/c4cccc(CN5CCN(C)CC5)c4)c3c2C)c1
InChIInChI=1S/C29H33N5/c1-20-15-24(18-25(30)16-20)26-8-10-28-29(21(26)2)27(31-32-28)9-7-22-5-4-6-23(17-22)19-34-13-11-33(3)12-14-34/h4-10,15-18H,11-14,19,30H2,1-3H3,(H,31,32)/b9-7+
InChIKeyFMMQGWSMYANLDD-VQHVLOKHSA-N
XLogP5.35
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline?
The IUPAC name of 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline (CID 46886395) is 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline?
The canonical SMILES for 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline is Cc1cc(N)cc(-c2ccc3[nH]nc(/C=C/c4cccc(CN5CCN(C)CC5)c4)c3c2C)c1.
What is the InChIKey of 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline?
The InChIKey is FMMQGWSMYANLDD-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H33N5/c1-20-15-24(18-25(30)16-20)26-8-10-28-29(21(26)2)27(31-32-28)9-7-22-5-4-6-23(17-22)19-34-13-11-33(3)12-14-34/h4-10,15-18H,11-14,19,30H2,1-3H3,(H,31,32)/b9-7+.
What are the key properties of 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline?
3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline has a molecular weight of 451.62 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]aniline is sourced from PubChem (CID 46886395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).