4-methyl-1-[(6-methylpyridin-2-yl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one

• ChemBase ID: 224574
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NC1OC(=O)c2c1c1ccccc1n2C
• InChI: InChI=1S/C17H15N3O2/c1-10-6-5-9-13(18-10)19-16-14-11-7-3-4-8-12(11)20(2)15(14)17(21)22-16/h3-9,16H,1-2H3,(H,18,19)
• InChIKey: DAPMBFYNBOKXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(6-methylpyridin-2-yl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one
• IUPAC Traditional name: 4-methyl-1-[(6-methylpyridin-2-yl)amino]-1H-furo[3,4-b]indol-3-one

Database IDs

• PubChem SID: 164280484
• PubChem CID: 52994322

CALCULATED PROPERTIES

• Acid pKa: 15.108025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.861514
• LogD (pH = 7.4): 2.8786979
• Log P: 2.8789215
• Molar Refractivity: 84.2671 cm^3
• Polarizability: 32.579224 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds