4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid

C28H19ClFNO4S — CID 70662964

IUPAC4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C28H19ClFNO4S/c29-23-10-13-27-22(15-23)17-25(14-18-4-6-20(7-5-18)28(32)33)31(27)36(34,35)26-11-8-19(9-12-26)21-2-1-3-24(30)16-21/h1-13,15-17H,14H2,(H,32,33)
InChIKeyFIQTULCNLXIJIZ-UHFFFAOYSA-N
MW519.98 g/mol
LogP6.63
Rot. Bonds6

About 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid

4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid (PubChem CID 70662964) has the molecular formula C28H19ClFNO4S and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid
PubChem CID70662964
Molecular FormulaC28H19ClFNO4S
Molecular Weight519.98 g/mol
Exact Mass519.07
IUPAC Name4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C28H19ClFNO4S/c29-23-10-13-27-22(15-23)17-25(14-18-4-6-20(7-5-18)28(32)33)31(27)36(34,35)26-11-8-19(9-12-26)21-2-1-3-24(30)16-21/h1-13,15-17H,14H2,(H,32,33)
InChIKeyFIQTULCNLXIJIZ-UHFFFAOYSA-N
XLogP6.63
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid (CID 70662964) is 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2)cc1.
What is the InChIKey of 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid?
The InChIKey is FIQTULCNLXIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFNO4S/c29-23-10-13-27-22(15-23)17-25(14-18-4-6-20(7-5-18)28(32)33)31(27)36(34,35)26-11-8-19(9-12-26)21-2-1-3-24(30)16-21/h1-13,15-17H,14H2,(H,32,33).
What are the key properties of 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid?
4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid has a molecular weight of 519.98 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-[4-(3-fluorophenyl)phenyl]sulfonylindol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).