3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C23H18F3NO6S2 — CID 58838146

IUPAC3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C23H18F3NO6S2/c1-32-16-6-7-19-18(12-16)15(5-9-21(28)29)13-27(19)35(30,31)22-10-8-20(34-22)14-3-2-4-17(11-14)33-23(24,25)26/h2-4,6-8,10-13H,5,9H2,1H3,(H,28,29)
InChIKeyOSJXSGDZTYCBDN-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.53
Rot. Bonds8

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

3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58838146) has the molecular formula C23H18F3NO6S2 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58838146
Molecular FormulaC23H18F3NO6S2
Molecular Weight525.53 g/mol
Exact Mass525.05
IUPAC Name3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C23H18F3NO6S2/c1-32-16-6-7-19-18(12-16)15(5-9-21(28)29)13-27(19)35(30,31)22-10-8-20(34-22)14-3-2-4-17(11-14)33-23(24,25)26/h2-4,6-8,10-13H,5,9H2,1H3,(H,28,29)
InChIKeyOSJXSGDZTYCBDN-UHFFFAOYSA-N
XLogP5.53
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58838146) is 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is OSJXSGDZTYCBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO6S2/c1-32-16-6-7-19-18(12-16)15(5-9-21(28)29)13-27(19)35(30,31)22-10-8-20(34-22)14-3-2-4-17(11-14)33-23(24,25)26/h2-4,6-8,10-13H,5,9H2,1H3,(H,28,29).
What are the key properties of 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 525.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).