4-methyl-1-[(4-methylphenyl)amino]-1H,3H,4H-furo[3,4-b]indol-3-one

• ChemBase ID: 224170
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1OC(=O)c2c1c1ccccc1n2C
• InChI: InChI=1S/C18H16N2O2/c1-11-7-9-12(10-8-11)19-17-15-13-5-3-4-6-14(13)20(2)16(15)18(21)22-17/h3-10,17,19H,1-2H3
• InChIKey: KKJARUYNVAIKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280080
• PubChem CID: 51052155

CALCULATED PROPERTIES

• Acid pKa: 12.475628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8841877
• LogD (pH = 7.4): 3.8841844
• Log P: 3.8841877
• Molar Refractivity: 86.5602 cm^3
• Polarizability: 33.5038 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds