(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide

• ChemBase ID: 1635
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: Nc1ncc(cc1)/C=C/C(=O)N(C)Cc1cc2c(n1C)cccc2
• Canonical SMILES: Nc1ccc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
• InChIKey: AKFPMLBVLWZSQX-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
• Synonyms: 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide

Database IDs

• PubChem SID: 160965092; 46506837
• PubChem CID: 5287720

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4039897
• LogD (pH = 7.4): 2.2465062
• Log P: 2.2912672
• Molar Refractivity: 98.0058 cm^3
• Polarizability: 37.402702 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.42
• LOG S: -4.0
• Solubility (Water): 3.21e-02 g/l

DETAILS

DrugBank - DB01865

Drug information: experimental