(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]prop-2-enamide

• ChemBase ID: 210493
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: [nH]1cc(c2c1ccc(c2)C)CCNC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2cc(C)cc3)ccc1OC
• InChI: InChI=1S/C22H24N2O3/c1-15-4-7-19-18(12-15)17(14-24-19)10-11-23-22(25)9-6-16-5-8-20(26-2)21(13-16)27-3/h4-9,12-14,24H,10-11H2,1-3H3,(H,23,25)/b9-6+
• InChIKey: ABIAGKBDTATEQE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]prop-2-enamide

Database IDs

• PubChem SID: 164266403
• PubChem CID: 1793107

CALCULATED PROPERTIES

• Acid pKa: 15.650893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8627727
• LogD (pH = 7.4): 3.8627946
• Log P: 3.8627949
• Molar Refractivity: 108.2005 cm^3
• Polarizability: 42.19214 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