3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole

C12H8Cl3N3O — CID 18987424

IUPAC3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCn1cc(-c2noc(C(Cl)(Cl)Cl)n2)c2ccccc21
InChIInChI=1S/C12H8Cl3N3O/c1-18-6-8(7-4-2-3-5-9(7)18)10-16-11(19-17-10)12(13,14)15/h2-6H,1H3
InChIKeyZIKQLMCGBWIBEJ-UHFFFAOYSA-N
MW316.58 g/mol
LogP4.05
Rot. Bonds1

About 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole

3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole (PubChem CID 18987424) has the molecular formula C12H8Cl3N3O and a molecular weight of 316.58 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
PubChem CID18987424
Molecular FormulaC12H8Cl3N3O
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCn1cc(-c2noc(C(Cl)(Cl)Cl)n2)c2ccccc21
InChIInChI=1S/C12H8Cl3N3O/c1-18-6-8(7-4-2-3-5-9(7)18)10-16-11(19-17-10)12(13,14)15/h2-6H,1H3
InChIKeyZIKQLMCGBWIBEJ-UHFFFAOYSA-N
XLogP4.05
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole (CID 18987424) is 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole is Cn1cc(-c2noc(C(Cl)(Cl)Cl)n2)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole?
The InChIKey is ZIKQLMCGBWIBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3O/c1-18-6-8(7-4-2-3-5-9(7)18)10-16-11(19-17-10)12(13,14)15/h2-6H,1H3.
What are the key properties of 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole?
3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole has a molecular weight of 316.58 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-5-(trichloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 18987424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).