ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate

C29H32FN3O3SSi — CID 74013916

IUPACethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(F)c1Sc1ccc2c(C=Cc3ccccn3)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C29H32FN3O3SSi/c1-5-36-29(34)24-10-8-11-25(30)28(24)37-22-13-14-23-26(15-12-21-9-6-7-16-31-21)32-33(27(23)19-22)20-35-17-18-38(2,3)4/h6-16,19H,5,17-18,20H2,1-4H3
InChIKeyZGIRPIQUFNWBDK-UHFFFAOYSA-N
MW549.74 g/mol
LogP7.38
Rot. Bonds11

About ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate

ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate (PubChem CID 74013916) has the molecular formula C29H32FN3O3SSi and a molecular weight of 549.74 g/mol. Its IUPAC name is ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate
PubChem CID74013916
Molecular FormulaC29H32FN3O3SSi
Molecular Weight549.74 g/mol
Exact Mass549.19
IUPAC Nameethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(F)c1Sc1ccc2c(C=Cc3ccccn3)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C29H32FN3O3SSi/c1-5-36-29(34)24-10-8-11-25(30)28(24)37-22-13-14-23-26(15-12-21-9-6-7-16-31-21)32-33(27(23)19-22)20-35-17-18-38(2,3)4/h6-16,19H,5,17-18,20H2,1-4H3
InChIKeyZGIRPIQUFNWBDK-UHFFFAOYSA-N
XLogP7.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 57.38
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'}

Analyze ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate with MolForge

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Related Compounds

2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazole-6-carbonyl]benzoic acid
CID 69371167
[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 176838545
trimethyl-[2-[[6-(1-phenylethenyl)-3-(2-phenylethenyl)indazol-1-yl]methoxy]ethyl]silane
CID 69371688
ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
CID 134138342
3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
CID 68756555
ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate
CID 134144359
3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 91326919
ethyl 4-[3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]benzoate
CID 156792710
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
N-ethoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91606124
2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline
CID 87800832
N-[2-(methylamino)-2-oxoethyl]-6-[2-(methylcarbamoyl)phenyl]sulfanyl-N-propyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carboxamide
CID 154979395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate?
The IUPAC name of ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate (CID 74013916) is ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate is CCOC(=O)c1cccc(F)c1Sc1ccc2c(C=Cc3ccccn3)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate?
The InChIKey is ZGIRPIQUFNWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3SSi/c1-5-36-29(34)24-10-8-11-25(30)28(24)37-22-13-14-23-26(15-12-21-9-6-7-16-31-21)32-33(27(23)19-22)20-35-17-18-38(2,3)4/h6-16,19H,5,17-18,20H2,1-4H3.
What are the key properties of ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate?
ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate has a molecular weight of 549.74 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]sulfanylbenzoate is sourced from PubChem (CID 74013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).