3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid

C26H25NO8S — CID 58838099

IUPAC3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(OC)c(OC)cc43)cc2)cc1
InChIInChI=1S/C26H25NO8S/c1-32-18-5-7-19(8-6-18)35-20-9-11-21(12-10-20)36(30,31)27-16-17(4-13-26(28)29)22-14-24(33-2)25(34-3)15-23(22)27/h5-12,14-16H,4,13H2,1-3H3,(H,28,29)
InChIKeySIKWECBKLGOVGL-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.71
Rot. Bonds10

About 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58838099) has the molecular formula C26H25NO8S and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58838099
Molecular FormulaC26H25NO8S
Molecular Weight511.55 g/mol
Exact Mass511.13
IUPAC Name3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(OC)c(OC)cc43)cc2)cc1
InChIInChI=1S/C26H25NO8S/c1-32-18-5-7-19(8-6-18)35-20-9-11-21(12-10-20)36(30,31)27-16-17(4-13-26(28)29)22-14-24(33-2)25(34-3)15-23(22)27/h5-12,14-16H,4,13H2,1-3H3,(H,28,29)
InChIKeySIKWECBKLGOVGL-UHFFFAOYSA-N
XLogP4.71
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid (CID 58838099) is 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid is COc1ccc(Oc2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(OC)c(OC)cc43)cc2)cc1.
What is the InChIKey of 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is SIKWECBKLGOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8S/c1-32-18-5-7-19(8-6-18)35-20-9-11-21(12-10-20)36(30,31)27-16-17(4-13-26(28)29)22-14-24(33-2)25(34-3)15-23(22)27/h5-12,14-16H,4,13H2,1-3H3,(H,28,29).
What are the key properties of 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 511.55 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).