5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C19H15F3N4O3 — CID 154886833

IUPAC5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc2[nH]c(-c3nc(Cc4cccnc4)no3)cc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N4O.C2HF3O2/c1-11-4-5-14-13(7-11)9-15(19-14)17-20-16(21-22-17)8-12-3-2-6-18-10-12;3-2(4,5)1(6)7/h2-7,9-10,19H,8H2,1H3;(H,6,7)
InChIKeyAGTABPYFFUUPJJ-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.15
Rot. Bonds3

About 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154886833) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154886833
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1ccc2[nH]c(-c3nc(Cc4cccnc4)no3)cc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N4O.C2HF3O2/c1-11-4-5-14-13(7-11)9-15(19-14)17-20-16(21-22-17)8-12-3-2-6-18-10-12;3-2(4,5)1(6)7/h2-7,9-10,19H,8H2,1H3;(H,6,7)
InChIKeyAGTABPYFFUUPJJ-UHFFFAOYSA-N
XLogP4.15
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154886833) is 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1ccc2[nH]c(-c3nc(Cc4cccnc4)no3)cc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is AGTABPYFFUUPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O.C2HF3O2/c1-11-4-5-14-13(7-11)9-15(19-14)17-20-16(21-22-17)8-12-3-2-6-18-10-12;3-2(4,5)1(6)7/h2-7,9-10,19H,8H2,1H3;(H,6,7).
What are the key properties of 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 404.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1H-indol-2-yl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).