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

• ChemBase ID: 224277
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c12c(n(c3c2cccc3)C)C(=O)OC1Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC1OC(=O)c2c1c1ccccc1n2C
• InChI: InChI=1S/C18H16N2O3/c1-20-14-9-4-3-8-13(14)15-16(20)18(21)23-17(15)19-11-6-5-7-12(10-11)22-2/h3-10,17,19H,1-2H3
• InChIKey: WOBVGRWSRWTFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280187
• PubChem CID: 51052256

CALCULATED PROPERTIES

• Acid pKa: 11.635797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2130947
• LogD (pH = 7.4): 3.213071
• Log P: 3.213095
• Molar Refractivity: 87.9822 cm^3
• Polarizability: 34.240433 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds