methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate

C13H12F3NO5S — CID 86625402

IUPACmethyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H12F3NO5S/c1-17-7-8(5-12(18)21-2)10-4-3-9(6-11(10)17)22-23(19,20)13(14,15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyFIRYVFXZPZNHBP-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.12
Rot. Bonds4

About methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate

methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate (PubChem CID 86625402) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate
PubChem CID86625402
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Namemethyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H12F3NO5S/c1-17-7-8(5-12(18)21-2)10-4-3-9(6-11(10)17)22-23(19,20)13(14,15)16/h3-4,6-7H,5H2,1-2H3
InChIKeyFIRYVFXZPZNHBP-UHFFFAOYSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate (CID 86625402) is methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate is COC(=O)Cc1cn(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate?
The InChIKey is FIRYVFXZPZNHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-17-7-8(5-12(18)21-2)10-4-3-9(6-11(10)17)22-23(19,20)13(14,15)16/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate?
methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate has a molecular weight of 351.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-6-(trifluoromethylsulfonyloxy)indol-3-yl]acetate is sourced from PubChem (CID 86625402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).