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

C25H17F6NO5S — CID 154641330

IUPAC3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12
InChIInChI=1S/C25H17F6NO5S/c26-18-8-16(9-19(12-18)37-24(27)28)14-4-6-21-15(5-7-23(33)34)13-32(22(21)10-14)38(35,36)20-3-1-2-17(11-20)25(29,30)31/h1-4,6,8-13,24H,5,7H2,(H,33,34)
InChIKeyDKQAEVPGZCPHQZ-UHFFFAOYSA-N
MW557.47 g/mol
LogP6.32
Rot. Bonds8

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

3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 154641330) has the molecular formula C25H17F6NO5S and a molecular weight of 557.47 g/mol. Its IUPAC name is 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID154641330
Molecular FormulaC25H17F6NO5S
Molecular Weight557.47 g/mol
Exact Mass557.07
IUPAC Name3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12
InChIInChI=1S/C25H17F6NO5S/c26-18-8-16(9-19(12-18)37-24(27)28)14-4-6-21-15(5-7-23(33)34)13-32(22(21)10-14)38(35,36)20-3-1-2-17(11-20)25(29,30)31/h1-4,6,8-13,24H,5,7H2,(H,33,34)
InChIKeyDKQAEVPGZCPHQZ-UHFFFAOYSA-N
XLogP6.32
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 154641330) is 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12.
What is the InChIKey of 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is DKQAEVPGZCPHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO5S/c26-18-8-16(9-19(12-18)37-24(27)28)14-4-6-21-15(5-7-23(33)34)13-32(22(21)10-14)38(35,36)20-3-1-2-17(11-20)25(29,30)31/h1-4,6,8-13,24H,5,7H2,(H,33,34).
What are the key properties of 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 557.47 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 154641330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).