3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde

C28H36N4O3Si — CID 91326919

About 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde

3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde (PubChem CID 91326919) has the molecular formula C28H36N4O3Si and a molecular weight of 504.71 g/mol. Its IUPAC name is 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
• PubChem CID: 91326919
• Molecular Formula: C28H36N4O3Si
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.26
• IUPAC Name: 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
• SMILES: CN1CCN(C(=O)c2cccc(C=Cc3nn(COCC[Si](C)(C)C)c4cc(C=O)ccc34)c2)CC1
• InChI: InChI=1S/C28H36N4O3Si/c1-30-12-14-31(15-13-30)28(34)24-7-5-6-22(18-24)9-11-26-25-10-8-23(20-33)19-27(25)32(29-26)21-35-16-17-36(2,3)4/h5-11,18-20H,12-17,21H2,1-4H3
• InChIKey: ARAAZBIEXUYQKS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde?

The IUPAC name of 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde (CID 91326919) is 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde.

What is the SMILES notation for 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde?

The canonical SMILES for 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde is CN1CCN(C(=O)c2cccc(C=Cc3nn(COCC[Si](C)(C)C)c4cc(C=O)ccc34)c2)CC1.

What is the InChIKey of 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde?

The InChIKey is ARAAZBIEXUYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3Si/c1-30-12-14-31(15-13-30)28(34)24-7-5-6-22(18-24)9-11-26-25-10-8-23(20-33)19-27(25)32(29-26)21-35-16-17-36(2,3)4/h5-11,18-20H,12-17,21H2,1-4H3.

What are the key properties of 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde?

3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde has a molecular weight of 504.71 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde is sourced from PubChem (CID 91326919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).