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

• ChemBase ID: 209931
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/c1ccccc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-24-17-8-9-18-16(14-22-19(18)13-17)11-12-21-20(23)10-7-15-5-3-2-4-6-15/h2-10,13-14,22H,11-12H2,1H3,(H,21,23)/b10-7+
• InChIKey: LVPNRSZGNZEQEG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265841
• PubChem CID: 1788746

CALCULATED PROPERTIES

• Acid pKa: 15.649501
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5070224
• LogD (pH = 7.4): 3.5070446
• Log P: 3.5070448
• Molar Refractivity: 96.6961 cm^3
• Polarizability: 37.93663 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds