ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate

C28H34N4O3Si — CID 156792710

IUPACethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)c(/C=C/c2cnn(C)c2)nn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C28H34N4O3Si/c1-6-35-28(33)23-10-8-22(9-11-23)24-12-14-27-25(17-24)26(13-7-21-18-29-31(2)19-21)30-32(27)20-34-15-16-36(3,4)5/h7-14,17-19H,6,15-16,20H2,1-5H3/b13-7+
InChIKeyFIBKHXQNWGIHCA-NTUHNPAUSA-N
MW502.69 g/mol
LogP6.10
Rot. Bonds10

About ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate

ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate (PubChem CID 156792710) has the molecular formula C28H34N4O3Si and a molecular weight of 502.69 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
PubChem CID156792710
Molecular FormulaC28H34N4O3Si
Molecular Weight502.69 g/mol
Exact Mass502.24
IUPAC Nameethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)c(/C=C/c2cnn(C)c2)nn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C28H34N4O3Si/c1-6-35-28(33)23-10-8-22(9-11-23)24-12-14-27-25(17-24)26(13-7-21-18-29-31(2)19-21)30-32(27)20-34-15-16-36(3,4)5/h7-14,17-19H,6,15-16,20H2,1-5H3/b13-7+
InChIKeyFIBKHXQNWGIHCA-NTUHNPAUSA-N
XLogP6.10
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
trimethyl-[2-[[6-(1-phenylethenyl)-3-(2-phenylethenyl)indazol-1-yl]methoxy]ethyl]silane
CID 69371688
3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 91326919
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
CID 69371667
2-[[3-(1-ethoxyethenyl)-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155574757
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
2-[(4,5-dimethylindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 174041088
tert-butyl-dimethyl-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]oxysilane
CID 69472068
tert-butyl-dimethyl-[1-[3-[(E)-2-phenylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]oxysilane
CID 22352415
2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazole-6-carbonyl]benzoic acid
CID 69371167
ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate (CID 156792710) is ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate is CCOC(=O)c1ccc(-c2ccc3c(c2)c(/C=C/c2cnn(C)c2)nn3COCC[Si](C)(C)C)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?
The InChIKey is FIBKHXQNWGIHCA-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H34N4O3Si/c1-6-35-28(33)23-10-8-22(9-11-23)24-12-14-27-25(17-24)26(13-7-21-18-29-31(2)19-21)30-32(27)20-34-15-16-36(3,4)5/h7-14,17-19H,6,15-16,20H2,1-5H3/b13-7+.
What are the key properties of ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate?
ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate has a molecular weight of 502.69 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate is sourced from PubChem (CID 156792710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).