2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid

C24H20FNO5S2 — CID 22669806

IUPAC2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)cc(C)c1Oc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c2c1
InChIInChI=1S/C24H20FNO5S2/c1-14-9-18(32-13-23(27)28)10-15(2)24(14)31-17-5-8-21-20(11-17)22(12-26-21)33(29,30)19-6-3-16(25)4-7-19/h3-12,26H,13H2,1-2H3,(H,27,28)
InChIKeyWMQFNLGYAUQHQU-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.73
Rot. Bonds7

About 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid

2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid (PubChem CID 22669806) has the molecular formula C24H20FNO5S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid
PubChem CID22669806
Molecular FormulaC24H20FNO5S2
Molecular Weight485.56 g/mol
Exact Mass485.08
IUPAC Name2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)cc(C)c1Oc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c2c1
InChIInChI=1S/C24H20FNO5S2/c1-14-9-18(32-13-23(27)28)10-15(2)24(14)31-17-5-8-21-20(11-17)22(12-26-21)33(29,30)19-6-3-16(25)4-7-19/h3-12,26H,13H2,1-2H3,(H,27,28)
InChIKeyWMQFNLGYAUQHQU-UHFFFAOYSA-N
XLogP5.73
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid (CID 22669806) is 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid is Cc1cc(SCC(=O)O)cc(C)c1Oc1ccc2[nH]cc(S(=O)(=O)c3ccc(F)cc3)c2c1.
What is the InChIKey of 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid?
The InChIKey is WMQFNLGYAUQHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S2/c1-14-9-18(32-13-23(27)28)10-15(2)24(14)31-17-5-8-21-20(11-17)22(12-26-21)33(29,30)19-6-3-16(25)4-7-19/h3-12,26H,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid?
2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid has a molecular weight of 485.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]sulfanylacetic acid is sourced from PubChem (CID 22669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).