tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate

C22H35NO6SSi — CID 175046296

IUPACtert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C[C@@H](O[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc2ccccc21
InChIInChI=1S/C22H35NO6SSi/c1-21(2,3)27-20(24)23-17(14-16-12-10-11-13-18(16)23)15-19(28-30(7,25)26)29-31(8,9)22(4,5)6/h10-14,19H,15H2,1-9H3/t19-/m1/s1
InChIKeyIIIBQWAMBPCVNJ-LJQANCHMSA-N
MW469.68 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate

tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate (PubChem CID 175046296) has the molecular formula C22H35NO6SSi and a molecular weight of 469.68 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate
PubChem CID175046296
Molecular FormulaC22H35NO6SSi
Molecular Weight469.68 g/mol
Exact Mass469.20
IUPAC Nametert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C[C@@H](O[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc2ccccc21
InChIInChI=1S/C22H35NO6SSi/c1-21(2,3)27-20(24)23-17(14-16-12-10-11-13-18(16)23)15-19(28-30(7,25)26)29-31(8,9)22(4,5)6/h10-14,19H,15H2,1-9H3/t19-/m1/s1
InChIKeyIIIBQWAMBPCVNJ-LJQANCHMSA-N
XLogP5.29
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.68
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
CID 146349300
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
CID 46201469
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
CID 178183334
tert-butyl 2-[(8-bromo-2-hydroxy-3,7-dimethyl-6-oxo-2H-purin-1-yl)methyl]indole-1-carboxylate
CID 129268982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate (CID 175046296) is tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(C[C@@H](O[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate?
The InChIKey is IIIBQWAMBPCVNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H35NO6SSi/c1-21(2,3)27-20(24)23-17(14-16-12-10-11-13-18(16)23)15-19(28-30(7,25)26)29-31(8,9)22(4,5)6/h10-14,19H,15H2,1-9H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate?
tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate has a molecular weight of 469.68 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate is sourced from PubChem (CID 175046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).