2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 188836
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN(C)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN(C)C
• InChI: InChI=1S/C13H16N2O2/c1-15(2)8-13(16)11-7-14-12-5-4-9(17-3)6-10(11)12/h4-7,14H,8H2,1-3H3
• InChIKey: LPMKRELFHFSDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164244746
• PubChem CID: 179552

CALCULATED PROPERTIES

• Acid pKa: 13.442272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10470049
• LogD (pH = 7.4): 1.2297574
• Log P: 1.3634826
• Molar Refractivity: 67.4395 cm^3
• Polarizability: 27.013931 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds