4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid

C26H19F6NO5S — CID 155528097

IUPAC4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12
InChIInChI=1S/C26H19F6NO5S/c27-19-9-17(10-20(13-19)38-25(28)29)15-7-8-22-16(3-1-6-24(34)35)14-33(23(22)11-15)39(36,37)21-5-2-4-18(12-21)26(30,31)32/h2,4-5,7-14,25H,1,3,6H2,(H,34,35)
InChIKeyXXEFZHSUBJCNKN-UHFFFAOYSA-N
MW571.50 g/mol
LogP6.71
Rot. Bonds9

About 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid

4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid (PubChem CID 155528097) has the molecular formula C26H19F6NO5S and a molecular weight of 571.50 g/mol. Its IUPAC name is 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid
PubChem CID155528097
Molecular FormulaC26H19F6NO5S
Molecular Weight571.50 g/mol
Exact Mass571.09
IUPAC Name4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid
SMILESO=C(O)CCCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12
InChIInChI=1S/C26H19F6NO5S/c27-19-9-17(10-20(13-19)38-25(28)29)15-7-8-22-16(3-1-6-24(34)35)14-33(23(22)11-15)39(36,37)21-5-2-4-18(12-21)26(30,31)32/h2,4-5,7-14,25H,1,3,6H2,(H,34,35)
InChIKeyXXEFZHSUBJCNKN-UHFFFAOYSA-N
XLogP6.71
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid?
The IUPAC name of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid (CID 155528097) is 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid is O=C(O)CCCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12.
What is the InChIKey of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid?
The InChIKey is XXEFZHSUBJCNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NO5S/c27-19-9-17(10-20(13-19)38-25(28)29)15-7-8-22-16(3-1-6-24(34)35)14-33(23(22)11-15)39(36,37)21-5-2-4-18(12-21)26(30,31)32/h2,4-5,7-14,25H,1,3,6H2,(H,34,35).
What are the key properties of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid?
4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid has a molecular weight of 571.50 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]butanoic acid is sourced from PubChem (CID 155528097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).