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

• ChemBase ID: 222626
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N(C(=O)/C=C/c1cc2c(OCO2)cc1)(Cc1c2c([nH]cc2)ccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc2c1cc[nH]2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O3/c25-22(9-5-15-4-8-20-21(12-15)27-14-26-20)24(17-6-7-17)13-16-2-1-3-19-18(16)10-11-23-19/h1-5,8-12,17,23H,6-7,13-14H2/b9-5+
• InChIKey: UCTSCFMMWAQWPB-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278536
• PubChem CID: 39378307

CALCULATED PROPERTIES

• Acid pKa: 16.33979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6884816
• LogD (pH = 7.4): 3.6885283
• Log P: 3.6885288
• Molar Refractivity: 103.3527 cm^3
• Polarizability: 40.796326 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds