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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Related Compounds

3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837909
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[5-[2-(trifluoromethyl)phenyl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
CID 58838111
3-[1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056472
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976

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).