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

C23H23N3O5 — CID 44548224

IUPAC3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OCC
InChIInChI=1S/C23H23N3O5/c1-3-29-18-10-8-14(12-19(18)30-4-2)23-25-22(26-31-23)17-7-5-6-16-15(9-11-20(27)28)13-24-21(16)17/h5-8,10,12-13,24H,3-4,9,11H2,1-2H3,(H,27,28)
InChIKeyNJDCTFYNTHRTMS-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.70
Rot. Bonds9

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

3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 44548224) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
PubChem CID44548224
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OCC
InChIInChI=1S/C23H23N3O5/c1-3-29-18-10-8-14(12-19(18)30-4-2)23-25-22(26-31-23)17-7-5-6-16-15(9-11-20(27)28)13-24-21(16)17/h5-8,10,12-13,24H,3-4,9,11H2,1-2H3,(H,27,28)
InChIKeyNJDCTFYNTHRTMS-UHFFFAOYSA-N
XLogP4.70
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.70
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-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (CID 44548224) is 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is CCOc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1OCC.
What is the InChIKey of 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is NJDCTFYNTHRTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-3-29-18-10-8-14(12-19(18)30-4-2)23-25-22(26-31-23)17-7-5-6-16-15(9-11-20(27)28)13-24-21(16)17/h5-8,10,12-13,24H,3-4,9,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
3-[7-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 421.45 g/mol, XLogP of 4.70, 9 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-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 44548224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).