2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 193980
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c1(c([nH]c2c1ccc(c2)C)C)C(=O)CN(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(CC(=O)c2c(C)[nH]c3c2ccc(c3)C)C)ccc1OC
• InChI: InChI=1S/C23H28N2O3/c1-15-6-8-18-19(12-15)24-16(2)23(18)20(26)14-25(3)11-10-17-7-9-21(27-4)22(13-17)28-5/h6-9,12-13,24H,10-11,14H2,1-5H3
• InChIKey: JGWRJDJPQXJSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(2,6-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(2,6-dimethyl-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164249890
• PubChem CID: 3261017

CALCULATED PROPERTIES

• Acid pKa: 13.649453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0153031
• LogD (pH = 7.4): 3.6195035
• Log P: 3.9319284
• Molar Refractivity: 113.4612 cm^3
• Polarizability: 44.42976 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds