2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

C19H16F3NO4S — CID 142613626

IUPAC2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Cn2cc(CC(=O)O)c3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4S/c1-28(26,27)14-7-6-12(16(9-14)19(20,21)22)10-23-11-13(8-18(24)25)15-4-2-3-5-17(15)23/h2-7,9,11H,8,10H2,1H3,(H,24,25)
InChIKeyGRMKZDMDUQWLSP-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.74
Rot. Bonds5

About 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (PubChem CID 142613626) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
PubChem CID142613626
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(Cn2cc(CC(=O)O)c3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO4S/c1-28(26,27)14-7-6-12(16(9-14)19(20,21)22)10-23-11-13(8-18(24)25)15-4-2-3-5-17(15)23/h2-7,9,11H,8,10H2,1H3,(H,24,25)
InChIKeyGRMKZDMDUQWLSP-UHFFFAOYSA-N
XLogP3.74
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Fevipiprant
CID 23582412
MK-7246
CID 45268455
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
[1-(4-Ethanesulfonyl-2-trifluoromethyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11683632
2-[6-Fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
CID 59145768
L 670596
CID 129360
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
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
[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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (CID 142613626) is 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is CS(=O)(=O)c1ccc(Cn2cc(CC(=O)O)c3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The InChIKey is GRMKZDMDUQWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-28(26,27)14-7-6-12(16(9-14)19(20,21)22)10-23-11-13(8-18(24)25)15-4-2-3-5-17(15)23/h2-7,9,11H,8,10H2,1H3,(H,24,25).
What are the key properties of 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid has a molecular weight of 411.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 142613626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).