[1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate

C17H18F3NO4SSi — CID 134906656

IUPAC[1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate
SMILESCC(=O)n1c(CC#C[Si](C)(C)C)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H18F3NO4SSi/c1-12(22)21-14(6-5-9-27(2,3)4)10-13-11-15(7-8-16(13)21)25-26(23,24)17(18,19)20/h7-8,10-11H,6H2,1-4H3
InChIKeyWFSJSUFZXHRDAM-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.95
Rot. Bonds3

About [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate

[1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate (PubChem CID 134906656) has the molecular formula C17H18F3NO4SSi and a molecular weight of 417.48 g/mol. Its IUPAC name is [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate
PubChem CID134906656
Molecular FormulaC17H18F3NO4SSi
Molecular Weight417.48 g/mol
Exact Mass417.07
IUPAC Name[1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate
SMILESCC(=O)n1c(CC#C[Si](C)(C)C)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C17H18F3NO4SSi/c1-12(22)21-14(6-5-9-27(2,3)4)10-13-11-15(7-8-16(13)21)25-26(23,24)17(18,19)20/h7-8,10-11H,6H2,1-4H3
InChIKeyWFSJSUFZXHRDAM-UHFFFAOYSA-N
XLogP3.95
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate (CID 134906656) is [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate is CC(=O)n1c(CC#C[Si](C)(C)C)cc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate?
The InChIKey is WFSJSUFZXHRDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4SSi/c1-12(22)21-14(6-5-9-27(2,3)4)10-13-11-15(7-8-16(13)21)25-26(23,24)17(18,19)20/h7-8,10-11H,6H2,1-4H3.
What are the key properties of [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate?
[1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate has a molecular weight of 417.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-2-(3-trimethylsilylprop-2-ynyl)indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134906656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).