(2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 208697
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/c1ccc(cc1)OC)ccc(c2)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C21H22N2O3/c1-25-17-6-3-15(4-7-17)5-10-21(24)22-12-11-16-14-23-20-13-18(26-2)8-9-19(16)20/h3-10,13-14,23H,11-12H2,1-2H3,(H,22,24)/b10-5+
• InChIKey: GSAUSANZQXAASQ-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164264607
• PubChem CID: 1785048

CALCULATED PROPERTIES

• Acid pKa: 15.517648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3493512
• LogD (pH = 7.4): 3.349373
• Log P: 3.3493736
• Molar Refractivity: 103.1593 cm^3
• Polarizability: 40.42448 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds