3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C19H14FNO5S2 — CID 58837671

IUPAC3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccoc3)s2)c2ccc(F)cc12
InChIInChI=1S/C19H14FNO5S2/c20-14-2-3-16-15(9-14)12(1-5-18(22)23)10-21(16)28(24,25)19-6-4-17(27-19)13-7-8-26-11-13/h2-4,6-11H,1,5H2,(H,22,23)
InChIKeyWHHKJOCCBPPLSJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.36
Rot. Bonds6

About 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837671) has the molecular formula C19H14FNO5S2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837671
Molecular FormulaC19H14FNO5S2
Molecular Weight419.46 g/mol
Exact Mass419.03
IUPAC Name3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccoc3)s2)c2ccc(F)cc12
InChIInChI=1S/C19H14FNO5S2/c20-14-2-3-16-15(9-14)12(1-5-18(22)23)10-21(16)28(24,25)19-6-4-17(27-19)13-7-8-26-11-13/h2-4,6-11H,1,5H2,(H,22,23)
InChIKeyWHHKJOCCBPPLSJ-UHFFFAOYSA-N
XLogP4.36
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58837671) is 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccoc3)s2)c2ccc(F)cc12.
What is the InChIKey of 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is WHHKJOCCBPPLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO5S2/c20-14-2-3-16-15(9-14)12(1-5-18(22)23)10-21(16)28(24,25)19-6-4-17(27-19)13-7-8-26-11-13/h2-4,6-11H,1,5H2,(H,22,23).
What are the key properties of 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 419.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[5-(furan-3-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).