(2E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-(1H-indol-5-ylmethyl)prop-2-enamide

• ChemBase ID: 222443
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(C2CC2)Cc2ccc3c(c2)cc[nH]3)ccc1OC
• InChI: InChI=1S/C23H24N2O3/c1-27-21-9-4-16(14-22(21)28-2)5-10-23(26)25(19-6-7-19)15-17-3-8-20-18(13-17)11-12-24-20/h3-5,8-14,19,24H,6-7,15H2,1-2H3/b10-5+
• InChIKey: DWURAPZPVCAEEM-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-(1H-indol-5-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-N-(1H-indol-5-ylmethyl)prop-2-enamide

Database IDs

• PubChem SID: 164278353
• PubChem CID: 39378098

CALCULATED PROPERTIES

• Acid pKa: 16.408274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7499056
• LogD (pH = 7.4): 3.7499523
• Log P: 3.7499528
• Molar Refractivity: 110.5122 cm^3
• Polarizability: 43.37906 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds