2-[5-(benzyloxy)-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

• ChemBase ID: 109247
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: CN(C)C(=O)C(=O)c1c[nH]c2c1cc(OCc1ccccc1)cc2
• Canonical SMILES: O=C(C(=O)c1c[nH]c2c1cc(OCc1ccccc1)cc2)N(C)C
• InChI: InChI=1S/C19H18N2O3/c1-21(2)19(23)18(22)16-11-20-17-9-8-14(10-15(16)17)24-12-13-6-4-3-5-7-13/h3-11,20H,12H2,1-2H3
• InChIKey: LGEKOYBKHSBHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• IUPAC Traditional name: 2-[5-(benzyloxy)-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• Synonyms: 5-BENZYLOXY-N,N-DIMETHYL-3-INDOLE-GLYOXYLAMIDE

Database IDs

• CAS Number: 66521-34-4
• PubChem SID: 162095047
• PubChem CID: 259574

CALCULATED PROPERTIES

• Acid pKa: 12.5419655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7964609
• LogD (pH = 7.4): 2.7964578
• Log P: 2.7964609
• Molar Refractivity: 92.0336 cm^3
• Polarizability: 36.275032 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210328

MP Biomedicals Rare Chemical collection