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

• ChemBase ID: 209856
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: [nH]1c2c(c(c1)CCNC(=O)/C=C/c1cc(c(cc1)OC)OC)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-17-6-7-18-16(14-24-19(18)13-17)10-11-23-22(25)9-5-15-4-8-20(27-2)21(12-15)28-3/h4-9,12-14,24H,10-11H2,1-3H3,(H,23,25)/b9-5+
• InChIKey: NCQMKWXRDCMYQN-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265766
• PubChem CID: 1788490

CALCULATED PROPERTIES

• Acid pKa: 15.40931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.19168
• LogD (pH = 7.4): 3.191702
• Log P: 3.1917021
• Molar Refractivity: 109.6225 cm^3
• Polarizability: 42.927116 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds