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

C23H20ClN3O6S — CID 25066994

IUPAC3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(OC)n1
InChIInChI=1S/C23H20ClN3O6S/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)
InChIKeyIFECMWHFYYYBJQ-UHFFFAOYSA-N
MW501.95 g/mol
LogP4.02
Rot. Bonds8

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

3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 25066994) has the molecular formula C23H20ClN3O6S and a molecular weight of 501.95 g/mol. Its IUPAC name is 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID25066994
Molecular FormulaC23H20ClN3O6S
Molecular Weight501.95 g/mol
Exact Mass501.08
IUPAC Name3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(OC)n1
InChIInChI=1S/C23H20ClN3O6S/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)
InChIKeyIFECMWHFYYYBJQ-UHFFFAOYSA-N
XLogP4.02
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 25066994) is 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid is COc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(OC)n1.
What is the InChIKey of 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is IFECMWHFYYYBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O6S/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-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 501.95 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 25066994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).