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

C22H19N3O5 — CID 70687592

IUPAC3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC1(C)Oc2ccc(-c3nc(-c4cccc5c(CCC(=O)O)c[nH]c45)no3)cc2O1
InChIInChI=1S/C22H19N3O5/c1-22(2)28-16-8-6-12(10-17(16)29-22)21-24-20(25-30-21)15-5-3-4-14-13(7-9-18(26)27)11-23-19(14)15/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,26,27)
InChIKeySVDMXJHEGXWBOL-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.41
Rot. Bonds5

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

3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (PubChem CID 70687592) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
PubChem CID70687592
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
SMILESCC1(C)Oc2ccc(-c3nc(-c4cccc5c(CCC(=O)O)c[nH]c45)no3)cc2O1
InChIInChI=1S/C22H19N3O5/c1-22(2)28-16-8-6-12(10-17(16)29-22)21-24-20(25-30-21)15-5-3-4-14-13(7-9-18(26)27)11-23-19(14)15/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,26,27)
InChIKeySVDMXJHEGXWBOL-UHFFFAOYSA-N
XLogP4.41
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid (CID 70687592) is 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is CC1(C)Oc2ccc(-c3nc(-c4cccc5c(CCC(=O)O)c[nH]c45)no3)cc2O1.
What is the InChIKey of 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
The InChIKey is SVDMXJHEGXWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-22(2)28-16-8-6-12(10-17(16)29-22)21-24-20(25-30-21)15-5-3-4-14-13(7-9-18(26)27)11-23-19(14)15/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,26,27).
What are the key properties of 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid?
3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid has a molecular weight of 405.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 70687592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).