3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid

C21H19N3O5 — CID 44548226

IUPAC3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OC
InChIInChI=1S/C21H19N3O5/c1-27-16-8-6-12(10-17(16)28-2)21-23-20(24-29-21)15-5-3-4-14-13(7-9-18(25)26)11-22-19(14)15/h3-6,8,10-11,22H,7,9H2,1-2H3,(H,25,26)
InChIKeyLXMIBKREPYESSP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.92
Rot. Bonds7

About 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid

3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 44548226) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
PubChem CID44548226
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OC
InChIInChI=1S/C21H19N3O5/c1-27-16-8-6-12(10-17(16)28-2)21-23-20(24-29-21)15-5-3-4-14-13(7-9-18(25)26)11-22-19(14)15/h3-6,8,10-11,22H,7,9H2,1-2H3,(H,25,26)
InChIKeyLXMIBKREPYESSP-UHFFFAOYSA-N
XLogP3.92
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (CID 44548226) is 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is COc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OC.
What is the InChIKey of 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is LXMIBKREPYESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-27-16-8-6-12(10-17(16)28-2)21-23-20(24-29-21)15-5-3-4-14-13(7-9-18(25)26)11-22-19(14)15/h3-6,8,10-11,22H,7,9H2,1-2H3,(H,25,26).
What are the key properties of 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 393.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 44548226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).