(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(1H-indol-6-ylmethyl)prop-2-enamide

• ChemBase ID: 222327
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N(C(=O)/C=C/c1cc2c(OCO2)cc1)(C1CC1)Cc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)[nH]cc2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O3/c25-22(8-3-15-2-7-20-21(12-15)27-14-26-20)24(18-5-6-18)13-16-1-4-17-9-10-23-19(17)11-16/h1-4,7-12,18,23H,5-6,13-14H2/b8-3+
• InChIKey: UQRGHJWZCSNIEK-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(1H-indol-6-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-cyclopropyl-N-(1H-indol-6-ylmethyl)prop-2-enamide

Database IDs

• PubChem SID: 164278237
• PubChem CID: 39377948

CALCULATED PROPERTIES

• Acid pKa: 16.345781
• 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: 40.79556 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