tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate

C35H47F3N4O7SSi — CID 87486858

IUPACtert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2C(=O)NC3)cc2cc(CN3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C35H47F3N4O7SSi/c1-33(2,3)48-32(44)42-27-11-9-23(22-41-15-13-40(14-16-41)17-18-47-51(7,8)34(4,5)6)19-24(27)20-28(42)25-10-12-29(26-21-39-31(43)30(25)26)49-50(45,46)35(36,37)38/h9-12,19-20H,13-18,21-22H2,1-8H3,(H,39,43)
InChIKeyIAZOVOXFMRAHAU-UHFFFAOYSA-N
MW752.93 g/mol
LogP6.70
Rot. Bonds9

About tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate

tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate (PubChem CID 87486858) has the molecular formula C35H47F3N4O7SSi and a molecular weight of 752.93 g/mol. Its IUPAC name is tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
PubChem CID87486858
Molecular FormulaC35H47F3N4O7SSi
Molecular Weight752.93 g/mol
Exact Mass752.29
IUPAC Nametert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2C(=O)NC3)cc2cc(CN3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C35H47F3N4O7SSi/c1-33(2,3)48-32(44)42-27-11-9-23(22-41-15-13-40(14-16-41)17-18-47-51(7,8)34(4,5)6)19-24(27)20-28(42)25-10-12-29(26-21-39-31(43)30(25)26)49-50(45,46)35(36,37)38/h9-12,19-20H,13-18,21-22H2,1-8H3,(H,39,43)
InChIKeyIAZOVOXFMRAHAU-UHFFFAOYSA-N
XLogP6.70
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate (CID 87486858) is tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)C(F)(F)F)c3c2C(=O)NC3)cc2cc(CN3CCN(CCO[Si](C)(C)C(C)(C)C)CC3)ccc21.
What is the InChIKey of tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
The InChIKey is IAZOVOXFMRAHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N4O7SSi/c1-33(2,3)48-32(44)42-27-11-9-23(22-41-15-13-40(14-16-41)17-18-47-51(7,8)34(4,5)6)19-24(27)20-28(42)25-10-12-29(26-21-39-31(43)30(25)26)49-50(45,46)35(36,37)38/h9-12,19-20H,13-18,21-22H2,1-8H3,(H,39,43).
What are the key properties of tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate?
tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate has a molecular weight of 752.93 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]methyl]-2-[3-oxo-7-(trifluoromethylsulfonyloxy)-1,2-dihydroisoindol-4-yl]indole-1-carboxylate is sourced from PubChem (CID 87486858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).