1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

• ChemBase ID: 191940
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(C(=O)C(=O)N2CCC(CC2)C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C17H20N2O3/c1-11-5-7-19(8-6-11)17(21)16(20)14-10-18-15-4-3-12(22-2)9-13(14)15/h3-4,9-11,18H,5-8H2,1-2H3
• InChIKey: BGTWUKWIZJHKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(5-methoxy-1H-indol-3-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione

Database IDs

• PubChem SID: 164247850
• PubChem CID: 3487930

CALCULATED PROPERTIES

• Acid pKa: 12.553863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.209373
• LogD (pH = 7.4): 2.2093701
• Log P: 2.209373
• Molar Refractivity: 84.1116 cm^3
• Polarizability: 33.314 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds