6,7-dimethoxy-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 220898
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-17-8-7-14-18(19(17)26-2)21(24)27-20(14)23-10-9-13-12-5-3-4-6-15(12)22-16(13)11-23/h3-8,20,22H,9-11H2,1-2H3
• InChIKey: BOWNIDWFRBBTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164276808
• PubChem CID: 42648692

CALCULATED PROPERTIES

• Acid pKa: 15.308592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.340254
• LogD (pH = 7.4): 3.3402548
• Log P: 3.3402548
• Molar Refractivity: 101.2072 cm^3
• Polarizability: 40.08441 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds