1-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-3-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]propan-2-one

• ChemBase ID: 246198
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: C\1(=C\C(=O)Cc2nc(on2)CCl)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: ClCc1onc(n1)CC(=O)/C=C\1/N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C17H18ClN3O2/c1-17(2)12-6-4-5-7-13(12)21(3)14(17)8-11(22)9-15-19-16(10-18)23-20-15/h4-8H,9-10H2,1-3H3/b14-8+
• InChIKey: JPGPUTQEHGTDBB-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-3-[(2E)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]propan-2-one
• IUPAC Traditional name: 1-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-3-[(2E)-1,3,3-trimethylindol-2-ylidene]propan-2-one
• Synonyms: (3E)-1-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)acetone

Database IDs

• MDL Number: MFCD06660800
• PubChem SID: 164302108
• PubChem CID: 7063946

CALCULATED PROPERTIES

• Acid pKa: 11.593463
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.03581
• LogD (pH = 7.4): 4.0357857
• Log P: 4.035814
• Molar Refractivity: 92.4881 cm^3
• Polarizability: 33.68931 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%