(2E)-N-cyclopropyl-N-(1H-indol-6-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

• ChemBase ID: 222795
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: N(C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)(C1CC1)Cc1cc2[nH]ccc2cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(C2CC2)Cc2ccc3c(c2)[nH]cc3)cc(c1OC)OC
• InChI: InChI=1S/C24H26N2O4/c1-28-21-13-16(14-22(29-2)24(21)30-3)5-9-23(27)26(19-7-8-19)15-17-4-6-18-10-11-25-20(18)12-17/h4-6,9-14,19,25H,7-8,15H2,1-3H3/b9-5+
• InChIKey: MUIIGPORDJAIBU-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopropyl-N-(1H-indol-6-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopropyl-N-(1H-indol-6-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164278705
• PubChem CID: 45490480

CALCULATED PROPERTIES

• Acid pKa: 16.345781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5922344
• LogD (pH = 7.4): 3.592281
• Log P: 3.5922816
• Molar Refractivity: 116.9754 cm^3
• Polarizability: 45.882713 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds