methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate

C22H19FN2O4S2 — CID 67025766

IUPACmethyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2sccc2S(=O)(=O)c2ccccn2)c2cc(F)ccc21
InChIInChI=1S/C22H19FN2O4S2/c1-14-16(17-11-15(23)6-7-18(17)25(14)13-22(26)29-2)12-19-20(8-10-30-19)31(27,28)21-5-3-4-9-24-21/h3-11H,12-13H2,1-2H3
InChIKeyGMWQCCIDPSFSDH-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate

methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate (PubChem CID 67025766) has the molecular formula C22H19FN2O4S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
PubChem CID67025766
Molecular FormulaC22H19FN2O4S2
Molecular Weight458.54 g/mol
Exact Mass458.08
IUPAC Namemethyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(Cc2sccc2S(=O)(=O)c2ccccn2)c2cc(F)ccc21
InChIInChI=1S/C22H19FN2O4S2/c1-14-16(17-11-15(23)6-7-18(17)25(14)13-22(26)29-2)12-19-20(8-10-30-19)31(27,28)21-5-3-4-9-24-21/h3-11H,12-13H2,1-2H3
InChIKeyGMWQCCIDPSFSDH-UHFFFAOYSA-N
XLogP4.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 42645098
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-2-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150745
aniline;methyl 2-[5-fluoro-2-methyl-3-[[2-(phenylsulfamoyl)phenyl]methyl]indol-1-yl]acetate
CID 158365819
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
methyl 2-[5-fluoro-3-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetate
CID 67150812
methyl 2-[5-fluoro-2-methyl-3-[[6-oxo-1-(pyridin-3-ylmethyl)pyridazin-3-yl]methyl]indol-1-yl]acetate
CID 67150862
2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 58201220
methyl 2-[5-fluoro-3-[[1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]methyl]-2-methylindol-1-yl]acetate
CID 67151068
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate
CID 174607419
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate (CID 67025766) is methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2sccc2S(=O)(=O)c2ccccn2)c2cc(F)ccc21.
What is the InChIKey of methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate?
The InChIKey is GMWQCCIDPSFSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S2/c1-14-16(17-11-15(23)6-7-18(17)25(14)13-22(26)29-2)12-19-20(8-10-30-19)31(27,28)21-5-3-4-9-24-21/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate?
methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate has a molecular weight of 458.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-methyl-3-[(3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]indol-1-yl]acetate is sourced from PubChem (CID 67025766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).