3-{2-[ethyl(methyl)amino]ethyl}-1H-indol-4-yl acetate

• ChemBase ID: 125419
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: CCN(C)CCc1c[nH]c2c1c(ccc2)OC(=O)C
• Canonical SMILES: CCN(CCc1c[nH]c2c1c(ccc2)OC(=O)C)C
• InChI: InChI=1S/C15H20N2O2/c1-4-17(3)9-8-12-10-16-13-6-5-7-14(15(12)13)19-11(2)18/h5-7,10,16H,4,8-9H2,1-3H3
• InChIKey: OMDKHOOGGJRLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[ethyl(methyl)amino]ethyl}-1H-indol-4-yl acetate
• IUPAC Traditional name: 4-acetoxy-met
• Synonyms: 4-Acetoxy-MET; Metacetin; 4-Acetoxy-N-methyl-N-ethyltryptamine; 4-Acetoxy-MET

Database IDs

• PubChem SID: 162219769
• PubChem CID: 71308138
• Chemspider ID: 26633897
• Wikipedia Title: 4-Acetoxy-MET

CALCULATED PROPERTIES

• Acid pKa: 17.05539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.169592
• LogD (pH = 7.4): -0.09180968
• Log P: 2.2661347
• Molar Refractivity: 76.3232 cm^3
• Polarizability: 30.63705 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true