6-fluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-indole

• ChemBase ID: 217804
• Molecular Formular: C20H19FN2O3
• Molecular Mass: 354.3748632
• Monoisotopic Mass: 354.1379707
• SMILES: c1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c[nH]c2c1ccc(c2)F
• Canonical SMILES: COc1c2c(CCN(C2c2c[nH]c3c2ccc(c3)F)C)cc2c1OCO2
• InChI: InChI=1S/C20H19FN2O3/c1-23-6-5-11-7-16-19(26-10-25-16)20(24-2)17(11)18(23)14-9-22-15-8-12(21)3-4-13(14)15/h3-4,7-9,18,22H,5-6,10H2,1-2H3
• InChIKey: HRVDDWSWDXRXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-indole
• IUPAC Traditional name: 6-fluoro-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-indole

Database IDs

• PubChem SID: 164273714
• PubChem CID: 16407799

CALCULATED PROPERTIES

• Acid pKa: 15.45353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5385334
• LogD (pH = 7.4): 3.1383324
• Log P: 3.4457974
• Molar Refractivity: 95.7261 cm^3
• Polarizability: 37.8335 Å^3
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds