2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid

C25H23NO5S2 — CID 22669445

IUPAC2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)c2c[nH]c3ccc(Oc4c(C)cc(SCC(=O)O)cc4C)cc23)cc1
InChIInChI=1S/C25H23NO5S2/c1-15-4-7-20(8-5-15)33(29,30)23-13-26-22-9-6-18(12-21(22)23)31-25-16(2)10-19(11-17(25)3)32-14-24(27)28/h4-13,26H,14H2,1-3H3,(H,27,28)
InChIKeyXMQAUUBICVDRIV-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.89
Rot. Bonds7

About 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid

2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid (PubChem CID 22669445) has the molecular formula C25H23NO5S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
PubChem CID22669445
Molecular FormulaC25H23NO5S2
Molecular Weight481.60 g/mol
Exact Mass481.10
IUPAC Name2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)c2c[nH]c3ccc(Oc4c(C)cc(SCC(=O)O)cc4C)cc23)cc1
InChIInChI=1S/C25H23NO5S2/c1-15-4-7-20(8-5-15)33(29,30)23-13-26-22-9-6-18(12-21(22)23)31-25-16(2)10-19(11-17(25)3)32-14-24(27)28/h4-13,26H,14H2,1-3H3,(H,27,28)
InChIKeyXMQAUUBICVDRIV-UHFFFAOYSA-N
XLogP5.89
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid (CID 22669445) is 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Oc4c(C)cc(SCC(=O)O)cc4C)cc23)cc1.
What is the InChIKey of 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
The InChIKey is XMQAUUBICVDRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S2/c1-15-4-7-20(8-5-15)33(29,30)23-13-26-22-9-6-18(12-21(22)23)31-25-16(2)10-19(11-17(25)3)32-14-24(27)28/h4-13,26H,14H2,1-3H3,(H,27,28).
What are the key properties of 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid?
2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid has a molecular weight of 481.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid is sourced from PubChem (CID 22669445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).