methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate

C20H20FNO5S — CID 46216452

IUPACmethyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(OC)cc12
InChIInChI=1S/C20H20FNO5S/c1-12-5-7-14(8-6-12)28(24,25)22-13(2)15(10-20(23)27-4)16-9-19(26-3)17(21)11-18(16)22/h5-9,11H,10H2,1-4H3
InChIKeyGHRMNSTVPFGUOM-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate

methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate (PubChem CID 46216452) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate
PubChem CID46216452
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Namemethyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(OC)cc12
InChIInChI=1S/C20H20FNO5S/c1-12-5-7-14(8-6-12)28(24,25)22-13(2)15(10-20(23)27-4)16-9-19(26-3)17(21)11-18(16)22/h5-9,11H,10H2,1-4H3
InChIKeyGHRMNSTVPFGUOM-UHFFFAOYSA-N
XLogP3.36
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate (CID 46216452) is methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate is COC(=O)Cc1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(OC)cc12.
What is the InChIKey of methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
The InChIKey is GHRMNSTVPFGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-12-5-7-14(8-6-12)28(24,25)22-13(2)15(10-20(23)27-4)16-9-19(26-3)17(21)11-18(16)22/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate?
methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate has a molecular weight of 405.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]acetate is sourced from PubChem (CID 46216452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).