5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid

C13H11N3O3 — CID 170838346

IUPAC5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC(c1nnc(C(=O)O)o1)n1ccc2ccccc21
InChIInChI=1S/C13H11N3O3/c1-8(11-14-15-12(19-11)13(17)18)16-7-6-9-4-2-3-5-10(9)16/h2-8H,1H3,(H,17,18)
InChIKeyCHECZZVAGRTKQB-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.33
Rot. Bonds3

About 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid

5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 170838346) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID170838346
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCC(c1nnc(C(=O)O)o1)n1ccc2ccccc21
InChIInChI=1S/C13H11N3O3/c1-8(11-14-15-12(19-11)13(17)18)16-7-6-9-4-2-3-5-10(9)16/h2-8H,1H3,(H,17,18)
InChIKeyCHECZZVAGRTKQB-UHFFFAOYSA-N
XLogP2.33
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid (CID 170838346) is 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid is CC(c1nnc(C(=O)O)o1)n1ccc2ccccc21.
What is the InChIKey of 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is CHECZZVAGRTKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8(11-14-15-12(19-11)13(17)18)16-7-6-9-4-2-3-5-10(9)16/h2-8H,1H3,(H,17,18).
What are the key properties of 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid?
5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-indol-1-ylethyl)-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 170838346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).