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

C25H23NO5S2 — CID 22669445

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 Name: 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
• PubChem CID: 22669445
• Molecular Formula: C25H23NO5S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.10
• IUPAC Name: 2-[3,5-dimethyl-4-[[3-(4-methylphenyl)sulfonyl-1H-indol-5-yl]oxy]phenyl]sulfanylacetic acid
• SMILES: Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Oc4c(C)cc(SCC(=O)O)cc4C)cc23)cc1
• InChI: 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)
• InChIKey: XMQAUUBICVDRIV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 96.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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).