3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline

C29H33N3OSi — CID 69372100

IUPAC3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline
SMILESC=C(c1cccc(N)c1)c1ccc2c(C=Cc3ccccc3)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C29H33N3OSi/c1-22(24-11-8-12-26(30)19-24)25-14-15-27-28(16-13-23-9-6-5-7-10-23)31-32(29(27)20-25)21-33-17-18-34(2,3)4/h5-16,19-20H,1,17-18,21,30H2,2-4H3
InChIKeyPANGZLSIMIBMDM-UHFFFAOYSA-N
MW467.69 g/mol
LogP7.16
Rot. Bonds9

About 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline

3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline (PubChem CID 69372100) has the molecular formula C29H33N3OSi and a molecular weight of 467.69 g/mol. Its IUPAC name is 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline
PubChem CID69372100
Molecular FormulaC29H33N3OSi
Molecular Weight467.69 g/mol
Exact Mass467.24
IUPAC Name3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline
SMILESC=C(c1cccc(N)c1)c1ccc2c(C=Cc3ccccc3)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C29H33N3OSi/c1-22(24-11-8-12-26(30)19-24)25-14-15-27-28(16-13-23-9-6-5-7-10-23)31-32(29(27)20-25)21-33-17-18-34(2,3)4/h5-16,19-20H,1,17-18,21,30H2,2-4H3
InChIKeyPANGZLSIMIBMDM-UHFFFAOYSA-N
XLogP7.16
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline?
The IUPAC name of 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline (CID 69372100) is 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline.
What is the SMILES notation for 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline?
The canonical SMILES for 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline is C=C(c1cccc(N)c1)c1ccc2c(C=Cc3ccccc3)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline?
The InChIKey is PANGZLSIMIBMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3OSi/c1-22(24-11-8-12-26(30)19-24)25-14-15-27-28(16-13-23-9-6-5-7-10-23)31-32(29(27)20-25)21-33-17-18-34(2,3)4/h5-16,19-20H,1,17-18,21,30H2,2-4H3.
What are the key properties of 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline?
3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline has a molecular weight of 467.69 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]ethenyl]aniline is sourced from PubChem (CID 69372100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).