N-[2-(4-methoxyphenyl)-2-oxoethyl]-3-(1-methyl-1H-indol-3-yl)propanamide

• ChemBase ID: 227769
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCC(=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-23-14-16(18-5-3-4-6-19(18)23)9-12-21(25)22-13-20(24)15-7-10-17(26-2)11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,22,25)
• InChIKey: GJNNWIVCWPUKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-3-(1-methyl-1H-indol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-3-(1-methylindol-3-yl)propanamide

Database IDs

• PubChem SID: 164283679
• PubChem CID: 71754889

CALCULATED PROPERTIES

• Acid pKa: 13.328079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8692853
• LogD (pH = 7.4): 2.8692849
• Log P: 2.8692853
• Molar Refractivity: 101.0336 cm^3
• Polarizability: 39.87788 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds