3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

C29H24N2O6S — CID 58837731

IUPAC3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(-c5cccnc5)ccc43)cc2)cc1
InChIInChI=1S/C29H24N2O6S/c1-36-23-6-8-24(9-7-23)37-25-10-12-26(13-11-25)38(34,35)31-19-22(5-15-29(32)33)27-17-20(4-14-28(27)31)21-3-2-16-30-18-21/h2-4,6-14,16-19H,5,15H2,1H3,(H,32,33)
InChIKeyDVICTKOREVZSTE-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.76
Rot. Bonds9

About 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid

3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (PubChem CID 58837731) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
PubChem CID58837731
Molecular FormulaC29H24N2O6S
Molecular Weight528.59 g/mol
Exact Mass528.14
IUPAC Name3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(-c5cccnc5)ccc43)cc2)cc1
InChIInChI=1S/C29H24N2O6S/c1-36-23-6-8-24(9-7-23)37-25-10-12-26(13-11-25)38(34,35)31-19-22(5-15-29(32)33)27-17-20(4-14-28(27)31)21-3-2-16-30-18-21/h2-4,6-14,16-19H,5,15H2,1H3,(H,32,33)
InChIKeyDVICTKOREVZSTE-UHFFFAOYSA-N
XLogP5.76
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255
3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
CID 58837803
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
3-[1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837940
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838140
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[1-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838036
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid (CID 58837731) is 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is COc1ccc(Oc2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(-c5cccnc5)ccc43)cc2)cc1.
What is the InChIKey of 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
The InChIKey is DVICTKOREVZSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-36-23-6-8-24(9-7-23)37-25-10-12-26(13-11-25)38(34,35)31-19-22(5-15-29(32)33)27-17-20(4-14-28(27)31)21-3-2-16-30-18-21/h2-4,6-14,16-19H,5,15H2,1H3,(H,32,33).
What are the key properties of 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid?
3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid has a molecular weight of 528.59 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).