2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid

C24H15F6NO5S — CID 155542796

IUPAC2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid
SMILESO=C(O)Cc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15F6NO5S/c25-17-6-15(8-19(11-17)36-23(26)27)13-4-5-14-7-18(12-22(32)33)31(21(14)9-13)37(34,35)20-3-1-2-16(10-20)24(28,29)30/h1-11,23H,12H2,(H,32,33)
InChIKeyJVEMRKXQAFZVBK-UHFFFAOYSA-N
MW543.44 g/mol
LogP5.93
Rot. Bonds7

About 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid

2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid (PubChem CID 155542796) has the molecular formula C24H15F6NO5S and a molecular weight of 543.44 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid
PubChem CID155542796
Molecular FormulaC24H15F6NO5S
Molecular Weight543.44 g/mol
Exact Mass543.06
IUPAC Name2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid
SMILESO=C(O)Cc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H15F6NO5S/c25-17-6-15(8-19(11-17)36-23(26)27)13-4-5-14-7-18(12-22(32)33)31(21(14)9-13)37(34,35)20-3-1-2-16(10-20)24(28,29)30/h1-11,23H,12H2,(H,32,33)
InChIKeyJVEMRKXQAFZVBK-UHFFFAOYSA-N
XLogP5.93
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid?
The IUPAC name of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid (CID 155542796) is 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid?
The canonical SMILES for 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid is O=C(O)Cc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid?
The InChIKey is JVEMRKXQAFZVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6NO5S/c25-17-6-15(8-19(11-17)36-23(26)27)13-4-5-14-7-18(12-22(32)33)31(21(14)9-13)37(34,35)20-3-1-2-16(10-20)24(28,29)30/h1-11,23H,12H2,(H,32,33).
What are the key properties of 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid?
2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid has a molecular weight of 543.44 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]acetic acid is sourced from PubChem (CID 155542796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).