methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

C22H19FN2O5S — CID 68761897

IUPACmethyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2coc(S(=O)(=O)c3ccccc3)n2)c2cc(F)ccc21
InChIInChI=1S/C22H19FN2O5S/c1-14-18(19-10-15(23)8-9-20(19)25(14)12-21(26)29-2)11-16-13-30-22(24-16)31(27,28)17-6-4-3-5-7-17/h3-10,13H,11-12H2,1-2H3
InChIKeyXDKKCCKRUZKHBT-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.67
Rot. Bonds6

About methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate

methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 68761897) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID68761897
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Namemethyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2coc(S(=O)(=O)c3ccccc3)n2)c2cc(F)ccc21
InChIInChI=1S/C22H19FN2O5S/c1-14-18(19-10-15(23)8-9-20(19)25(14)12-21(26)29-2)11-16-13-30-22(24-16)31(27,28)17-6-4-3-5-7-17/h3-10,13H,11-12H2,1-2H3
InChIKeyXDKKCCKRUZKHBT-UHFFFAOYSA-N
XLogP3.67
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 68761897) is methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2coc(S(=O)(=O)c3ccccc3)n2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is XDKKCCKRUZKHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-14-18(19-10-15(23)8-9-20(19)25(14)12-21(26)29-2)11-16-13-30-22(24-16)31(27,28)17-6-4-3-5-7-17/h3-10,13H,11-12H2,1-2H3.
What are the key properties of methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate?
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 442.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 68761897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).