3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C21H16FNO4S2 — CID 71213100

IUPAC3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)c2ccccc12
InChIInChI=1S/C21H16FNO4S2/c22-16-8-5-14(6-9-16)19-10-12-21(28-19)29(26,27)23-13-15(7-11-20(24)25)17-3-1-2-4-18(17)23/h1-6,8-10,12-13H,7,11H2,(H,24,25)
InChIKeyMGZONHLBLUFVHO-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.76
Rot. Bonds6

About 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 71213100) has the molecular formula C21H16FNO4S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID71213100
Molecular FormulaC21H16FNO4S2
Molecular Weight429.49 g/mol
Exact Mass429.05
IUPAC Name3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)c2ccccc12
InChIInChI=1S/C21H16FNO4S2/c22-16-8-5-14(6-9-16)19-10-12-21(28-19)29(26,27)23-13-15(7-11-20(24)25)17-3-1-2-4-18(17)23/h1-6,8-10,12-13H,7,11H2,(H,24,25)
InChIKeyMGZONHLBLUFVHO-UHFFFAOYSA-N
XLogP4.76
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 71213100) is 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)c2ccccc12.
What is the InChIKey of 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is MGZONHLBLUFVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO4S2/c22-16-8-5-14(6-9-16)19-10-12-21(28-19)29(26,27)23-13-15(7-11-20(24)25)17-3-1-2-4-18(17)23/h1-6,8-10,12-13H,7,11H2,(H,24,25).
What are the key properties of 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 429.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 71213100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).