(2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]but-2-enamide

• ChemBase ID: 208633
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/C)ccc(c2)OC
• Canonical SMILES: C/C=C/C(=O)NCCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C15H18N2O2/c1-3-4-15(18)16-8-7-11-10-17-14-9-12(19-2)5-6-13(11)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,16,18)/b4-3+
• InChIKey: IOAMOUWMPXAFTO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264543
• PubChem CID: 1784845

CALCULATED PROPERTIES

• Acid pKa: 15.693103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2905016
• LogD (pH = 7.4): 2.2905402
• Log P: 2.2905407
• Molar Refractivity: 76.6011 cm^3
• Polarizability: 30.07783 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds