2-(dimethylamino)-1-(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 189052
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)c1c2cc(O)ccc2n(c1C)C)C
• InChI: InChI=1S/C14H18N2O2/c1-9-14(13(18)8-15(2)3)11-7-10(17)5-6-12(11)16(9)4/h5-7,17H,8H2,1-4H3
• InChIKey: ROIPYQYYWXBKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-(5-hydroxy-1,2-dimethylindol-3-yl)ethanone

Database IDs

• PubChem SID: 164244962
• PubChem CID: 854395

CALCULATED PROPERTIES

• Acid pKa: 9.111725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16734225
• LogD (pH = 7.4): 1.4973733
• Log P: 1.6408259
• Molar Refractivity: 73.0036 cm^3
• Polarizability: 28.62152 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds