3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid

C24H20Cl2N2O5S — CID 58056492

IUPAC3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O5S/c1-2-33-18-5-6-20(22(26)11-18)16-9-19(13-27-12-16)34(31,32)28-14-15(3-8-24(29)30)21-10-17(25)4-7-23(21)28/h4-7,9-14H,2-3,8H2,1H3,(H,29,30)
InChIKeyRONZNQXYGVCRHS-UHFFFAOYSA-N
MW519.41 g/mol
LogP5.66
Rot. Bonds8

About 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid

3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid (PubChem CID 58056492) has the molecular formula C24H20Cl2N2O5S and a molecular weight of 519.41 g/mol. Its IUPAC name is 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
PubChem CID58056492
Molecular FormulaC24H20Cl2N2O5S
Molecular Weight519.41 g/mol
Exact Mass518.05
IUPAC Name3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(Cl)c1
InChIInChI=1S/C24H20Cl2N2O5S/c1-2-33-18-5-6-20(22(26)11-18)16-9-19(13-27-12-16)34(31,32)28-14-15(3-8-24(29)30)21-10-17(25)4-7-23(21)28/h4-7,9-14H,2-3,8H2,1H3,(H,29,30)
InChIKeyRONZNQXYGVCRHS-UHFFFAOYSA-N
XLogP5.66
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056434
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066793
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066994
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid (CID 58056492) is 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid is CCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(Cl)c1.
What is the InChIKey of 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
The InChIKey is RONZNQXYGVCRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5S/c1-2-33-18-5-6-20(22(26)11-18)16-9-19(13-27-12-16)34(31,32)28-14-15(3-8-24(29)30)21-10-17(25)4-7-23(21)28/h4-7,9-14H,2-3,8H2,1H3,(H,29,30).
What are the key properties of 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid has a molecular weight of 519.41 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58056492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).