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

• ChemBase ID: 209921
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/c1c(OC)cccc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C21H22N2O3/c1-25-17-8-9-18-16(14-23-19(18)13-17)11-12-22-21(24)10-7-15-5-3-4-6-20(15)26-2/h3-10,13-14,23H,11-12H2,1-2H3,(H,22,24)/b10-7+
• InChIKey: BCAJELCYYOMSAH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265831
• PubChem CID: 1788727

CALCULATED PROPERTIES

• Acid pKa: 15.5289545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.349352
• LogD (pH = 7.4): 3.349373
• Log P: 3.3493736
• Molar Refractivity: 103.1593 cm^3
• Polarizability: 40.42682 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