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

• ChemBase ID: 184058
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c(nc3c(c1NC(=O)/C=C/c1ccccc1)cccc3)N(CC2)C
• Canonical SMILES: O=C(Nc1c2CCN(c2nc2c1cccc2)C)/C=C/c1ccccc1
• InChI: InChI=1S/C21H19N3O/c1-24-14-13-17-20(16-9-5-6-10-18(16)22-21(17)24)23-19(25)12-11-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,23,25)/b12-11+
• InChIKey: DIEZGWMUGZWQTD-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239968
• PubChem CID: 928561

CALCULATED PROPERTIES

• Acid pKa: 13.369736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3556993
• LogD (pH = 7.4): 4.39757
• Log P: 4.4704328
• Molar Refractivity: 103.3102 cm^3
• Polarizability: 38.99847 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds