3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid

C21H20F3NO6S — CID 58838173

IUPAC3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H20F3NO6S/c1-13(2)30-15-8-9-17-16(11-15)14(7-10-20(26)27)12-25(17)32(28,29)19-6-4-3-5-18(19)31-21(22,23)24/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,26,27)
InChIKeyYRKOLOVFJDLDRU-UHFFFAOYSA-N
MW471.45 g/mol
LogP4.58
Rot. Bonds8

About 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58838173) has the molecular formula C21H20F3NO6S and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58838173
Molecular FormulaC21H20F3NO6S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H20F3NO6S/c1-13(2)30-15-8-9-17-16(11-15)14(7-10-20(26)27)12-25(17)32(28,29)19-6-4-3-5-18(19)31-21(22,23)24/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,26,27)
InChIKeyYRKOLOVFJDLDRU-UHFFFAOYSA-N
XLogP4.58
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid (CID 58838173) is 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid is CC(C)Oc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is YRKOLOVFJDLDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6S/c1-13(2)30-15-8-9-17-16(11-15)14(7-10-20(26)27)12-25(17)32(28,29)19-6-4-3-5-18(19)31-21(22,23)24/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 471.45 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-propan-2-yloxy-1-[2-(trifluoromethoxy)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).