(2E)-N-{1-benzyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-3-(3,4-dimethoxyphenyl)prop-2-enamide

• ChemBase ID: 182576
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: c12c(c(c3c(n1)cccc3)NC(=O)/C=C/c1cc(c(cc1)OC)OC)CCN2Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2c3CCN(c3nc3c2cccc3)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C29H27N3O3/c1-34-25-14-12-20(18-26(25)35-2)13-15-27(33)31-28-22-10-6-7-11-24(22)30-29-23(28)16-17-32(29)19-21-8-4-3-5-9-21/h3-15,18H,16-17,19H2,1-2H3,(H,30,31,33)/b15-13+
• InChIKey: COKDKJYWLQWHPJ-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{1-benzyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-3-(3,4-dimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{1-benzyl-2H,3H-pyrrolo[2,3-b]quinolin-4-yl}-3-(3,4-dimethoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164238486
• PubChem CID: 1142481

CALCULATED PROPERTIES

• Acid pKa: 13.367041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.826371
• LogD (pH = 7.4): 5.8181005
• Log P: 5.8795633
• Molar Refractivity: 140.8492 cm^3
• Polarizability: 53.6018 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds