(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide

• ChemBase ID: 208621
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/c1cc3c(OCO3)cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c1-25-16-4-5-17-15(12-23-18(17)11-16)8-9-22-21(24)7-3-14-2-6-19-20(10-14)27-13-26-19/h2-7,10-12,23H,8-9,13H2,1H3,(H,22,24)/b7-3+
• InChIKey: IJXLHSKRFRQFFB-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide

Database IDs

• PubChem SID: 164264531
• PubChem CID: 1784826

CALCULATED PROPERTIES

• Acid pKa: 15.283908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.130256
• LogD (pH = 7.4): 3.1302779
• Log P: 3.130278
• Molar Refractivity: 102.463 cm^3
• Polarizability: 40.348236 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds