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

C23H20FN3O6S — CID 58056517

IUPAC3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)c(OC)n1
InChIInChI=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)
InChIKeyZVGQARPBYFISJF-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.51
Rot. Bonds8

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 Name3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
PubChem CID58056517
Molecular FormulaC23H20FN3O6S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)c(OC)n1
InChIInChI=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)
InChIKeyZVGQARPBYFISJF-UHFFFAOYSA-N
XLogP3.51
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).