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

• ChemBase ID: 221229
• Molecular Formular: C21H19FN2O4
• Molecular Mass: 382.3849632
• Monoisotopic Mass: 382.13288532
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)N1Cc2c(c3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1CCc2c(C1)[nH]c1c2cc(cc1)F
• InChI: InChI=1S/C21H19FN2O4/c1-26-17-6-4-13-18(19(17)27-2)21(25)28-20(13)24-8-7-12-14-9-11(22)3-5-15(14)23-16(12)10-24/h3-6,9,20,23H,7-8,10H2,1-2H3
• InChIKey: ZOKPJVYGNVPQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277139
• PubChem CID: 42648755

CALCULATED PROPERTIES

• Acid pKa: 15.311656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4829562
• LogD (pH = 7.4): 3.482957
• Log P: 3.482957
• Molar Refractivity: 101.4236 cm^3
• Polarizability: 39.74933 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