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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Related Compounds

ethyl 5-(1-indol-1-ylpropyl)-1,3,4-oxadiazole-2-carboxylate
CID 170838371
N-butan-2-yl-2-indol-1-ylpropanamide
CID 113233604
1-[(2S)-butan-2-yl]indole
CID 124507288
2-hydroxy-2-indol-1-yl-1-(1-methylpyrrol-2-yl)ethanone
CID 138976918
1-indol-1-yl-2-methylpropan-1-one
CID 12637473
1-[1-(2,3-dihydro-1H-pyrrol-5-yl)ethyl]indole
CID 15015376
3-indol-1-yl-2-methylpropanamide
CID 63811423
1-(1-cyclopropylethyl)indole
CID 145022878
N-phenyl-4-(5-propan-2-yl-1,3,4-oxadiazole-2-carbonyl)piperazine-1-carboxamide
CID 110396572
ethyl 5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960780
3,4-dihydro-1H-isoquinolin-2-yl-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 110393015
2-hydroxy-2-indol-1-ylpropanoic acid
CID 21286278

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).