3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid

C23H16Cl2FNO4S — CID 58056572

IUPAC3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3cccc(F)c3Cl)c2)c2ccc(Cl)cc12
InChIInChI=1S/C23H16Cl2FNO4S/c24-16-8-9-21-19(12-16)15(7-10-22(28)29)13-27(21)32(30,31)17-4-1-3-14(11-17)18-5-2-6-20(26)23(18)25/h1-6,8-9,11-13H,7,10H2,(H,28,29)
InChIKeyUEABCOIKIMTALP-UHFFFAOYSA-N
MW492.36 g/mol
LogP6.01
Rot. Bonds6

About 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58056572) has the molecular formula C23H16Cl2FNO4S and a molecular weight of 492.36 g/mol. Its IUPAC name is 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58056572
Molecular FormulaC23H16Cl2FNO4S
Molecular Weight492.36 g/mol
Exact Mass491.02
IUPAC Name3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3cccc(F)c3Cl)c2)c2ccc(Cl)cc12
InChIInChI=1S/C23H16Cl2FNO4S/c24-16-8-9-21-19(12-16)15(7-10-22(28)29)13-27(21)32(30,31)17-4-1-3-14(11-17)18-5-2-6-20(26)23(18)25/h1-6,8-9,11-13H,7,10H2,(H,28,29)
InChIKeyUEABCOIKIMTALP-UHFFFAOYSA-N
XLogP6.01
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 58056572) is 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2cccc(-c3cccc(F)c3Cl)c2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is UEABCOIKIMTALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FNO4S/c24-16-8-9-21-19(12-16)15(7-10-22(28)29)13-27(21)32(30,31)17-4-1-3-14(11-17)18-5-2-6-20(26)23(18)25/h1-6,8-9,11-13H,7,10H2,(H,28,29).
What are the key properties of 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 492.36 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58056572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).