2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid

C19H15F4NO4S2 — CID 143414501

IUPAC2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1cc2c(cc1F)c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H15F4NO4S2/c1-10-7-17-15(8-16(10)20)14(9-18(25)26)11(2)24(17)30(27,28)13-5-3-12(4-6-13)29-19(21,22)23/h3-8H,9H2,1-2H3,(H,25,26)
InChIKeyPBOMGJGWPAHSJL-UHFFFAOYSA-N
MW461.46 g/mol
LogP4.87
Rot. Bonds5

About 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid (PubChem CID 143414501) has the molecular formula C19H15F4NO4S2 and a molecular weight of 461.46 g/mol. Its IUPAC name is 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid
PubChem CID143414501
Molecular FormulaC19H15F4NO4S2
Molecular Weight461.46 g/mol
Exact Mass461.04
IUPAC Name2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1cc2c(cc1F)c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H15F4NO4S2/c1-10-7-17-15(8-16(10)20)14(9-18(25)26)11(2)24(17)30(27,28)13-5-3-12(4-6-13)29-19(21,22)23/h3-8H,9H2,1-2H3,(H,25,26)
InChIKeyPBOMGJGWPAHSJL-UHFFFAOYSA-N
XLogP4.87
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

MK-7246
CID 45268455
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
[5-Fluoro-2-methyl-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-acetic acid
CID 11245359
[1-(Butane-1-sulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11301859
[5-Fluoro-1-(4-methanesulfonyl-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11407637
[5-Fluoro-1-(3-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11494321
[5-Fluoro-1-(4-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11537884
(1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl)-acetic acid
CID 11573799
[1-(4-Chloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11675335
2-Methyl-5-[4-(methylsulfonyl)phenyl]-1-[3-(fluoro)phenyl]-1H-pyrrol-3-acetic acid
CID 46229713
2-Methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetic acid
CID 46229714
MK-7246 S enantiomer
CID 53320594

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid (CID 143414501) is 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid is Cc1cc2c(cc1F)c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid?
The InChIKey is PBOMGJGWPAHSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO4S2/c1-10-7-17-15(8-16(10)20)14(9-18(25)26)11(2)24(17)30(27,28)13-5-3-12(4-6-13)29-19(21,22)23/h3-8H,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid has a molecular weight of 461.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 143414501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).