[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate

C13H13FN2O5S — CID 142686559

IUPAC[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate
SMILESCC(=O)On1c(C)c(S(=O)(=O)CC(N)=O)c2cc(F)ccc21
InChIInChI=1S/C13H13FN2O5S/c1-7-13(22(19,20)6-12(15)18)10-5-9(14)3-4-11(10)16(7)21-8(2)17/h3-5H,6H2,1-2H3,(H2,15,18)
InChIKeyQEVSCQJSUWVJSY-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.32
Rot. Bonds4

About [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate

[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate (PubChem CID 142686559) has the molecular formula C13H13FN2O5S and a molecular weight of 328.32 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate
PubChem CID142686559
Molecular FormulaC13H13FN2O5S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate
SMILESCC(=O)On1c(C)c(S(=O)(=O)CC(N)=O)c2cc(F)ccc21
InChIInChI=1S/C13H13FN2O5S/c1-7-13(22(19,20)6-12(15)18)10-5-9(14)3-4-11(10)16(7)21-8(2)17/h3-5H,6H2,1-2H3,(H2,15,18)
InChIKeyQEVSCQJSUWVJSY-UHFFFAOYSA-N
XLogP0.32
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate?
The IUPAC name of [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate (CID 142686559) is [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate is CC(=O)On1c(C)c(S(=O)(=O)CC(N)=O)c2cc(F)ccc21.
What is the InChIKey of [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate?
The InChIKey is QEVSCQJSUWVJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5S/c1-7-13(22(19,20)6-12(15)18)10-5-9(14)3-4-11(10)16(7)21-8(2)17/h3-5H,6H2,1-2H3,(H2,15,18).
What are the key properties of [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate?
[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate has a molecular weight of 328.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate is sourced from PubChem (CID 142686559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).