4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid

C26H19F6NO5S — CID 155524925

IUPAC4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H19F6NO5S/c27-19-9-17(11-21(14-19)38-25(28)29)15-7-8-16-10-20(4-2-6-24(34)35)33(23(16)12-15)39(36,37)22-5-1-3-18(13-22)26(30,31)32/h1,3,5,7-14,25H,2,4,6H2,(H,34,35)
InChIKeyBRDGPTRTTUFSLI-UHFFFAOYSA-N
MW571.50 g/mol
LogP6.71
Rot. Bonds9

About 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid

4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid (PubChem CID 155524925) 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-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid
PubChem CID155524925
Molecular FormulaC26H19F6NO5S
Molecular Weight571.50 g/mol
Exact Mass571.09
IUPAC Name4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H19F6NO5S/c27-19-9-17(11-21(14-19)38-25(28)29)15-7-8-16-10-20(4-2-6-24(34)35)33(23(16)12-15)39(36,37)22-5-1-3-18(13-22)26(30,31)32/h1,3,5,7-14,25H,2,4,6H2,(H,34,35)
InChIKeyBRDGPTRTTUFSLI-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-2-yl]butanoic acid?
The IUPAC name of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid (CID 155524925) is 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid?
The canonical SMILES for 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid is O=C(O)CCCc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid?
The InChIKey is BRDGPTRTTUFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NO5S/c27-19-9-17(11-21(14-19)38-25(28)29)15-7-8-16-10-20(4-2-6-24(34)35)33(23(16)12-15)39(36,37)22-5-1-3-18(13-22)26(30,31)32/h1,3,5,7-14,25H,2,4,6H2,(H,34,35).
What are the key properties of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-yl]butanoic acid?
4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-2-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-2-yl]butanoic acid is sourced from PubChem (CID 155524925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).