3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

C23H20FN3O6S — CID 58056517

About 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (PubChem CID 58056517) has the molecular formula C23H20FN3O6S and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
• PubChem CID: 58056517
• Molecular Formula: C23H20FN3O6S
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.11
• IUPAC Name: 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
• SMILES: COc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)c(OC)n1
• InChI: InChI=1S/C23H20FN3O6S/c1-32-22-19(12-25-23(26-22)33-2)14-4-3-5-17(10-14)34(30,31)27-13-15(6-9-21(28)29)18-11-16(24)7-8-20(18)27/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,28,29)
• InChIKey: ZVGQARPBYFISJF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (CID 58056517) is 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is COc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)c(OC)n1.

What is the InChIKey of 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?

The InChIKey is ZVGQARPBYFISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O6S/c1-32-22-19(12-25-23(26-22)33-2)14-4-3-5-17(10-14)34(30,31)27-13-15(6-9-21(28)29)18-11-16(24)7-8-20(18)27/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,28,29).

What are the key properties of 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?

3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is sourced from PubChem (CID 58056517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).