3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid

C26H22F3NO6S — CID 58837718

IUPAC3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2c1
InChIInChI=1S/C26H22F3NO6S/c1-2-35-21-10-13-23-17(3-14-25(31)32)16-30(24(23)15-21)37(33,34)22-11-8-20(9-12-22)36-19-6-4-18(5-7-19)26(27,28)29/h4-13,15-16H,2-3,14H2,1H3,(H,31,32)
InChIKeyBRIJDXCRLYSTLA-UHFFFAOYSA-N
MW533.52 g/mol
LogP6.11
Rot. Bonds9

About 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid

3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837718) has the molecular formula C26H22F3NO6S and a molecular weight of 533.52 g/mol. Its IUPAC name is 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837718
Molecular FormulaC26H22F3NO6S
Molecular Weight533.52 g/mol
Exact Mass533.11
IUPAC Name3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2c1
InChIInChI=1S/C26H22F3NO6S/c1-2-35-21-10-13-23-17(3-14-25(31)32)16-30(24(23)15-21)37(33,34)22-11-8-20(9-12-22)36-19-6-4-18(5-7-19)26(27,28)29/h4-13,15-16H,2-3,14H2,1H3,(H,31,32)
InChIKeyBRIJDXCRLYSTLA-UHFFFAOYSA-N
XLogP6.11
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid (CID 58837718) is 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid is CCOc1ccc2c(CCC(=O)O)cn(S(=O)(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c2c1.
What is the InChIKey of 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is BRIJDXCRLYSTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6S/c1-2-35-21-10-13-23-17(3-14-25(31)32)16-30(24(23)15-21)37(33,34)22-11-8-20(9-12-22)36-19-6-4-18(5-7-19)26(27,28)29/h4-13,15-16H,2-3,14H2,1H3,(H,31,32).
What are the key properties of 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid?
3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 533.52 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethoxy-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).