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

• ChemBase ID: 190493
• Molecular Formular: C20H19BrN2O3
• Molecular Mass: 415.28046
• Monoisotopic Mass: 414.05790448
• SMILES: c1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c2c([nH]c1)ccc(c2)Br
• Canonical SMILES: COc1c2c(CCN(C2c2c[nH]c3c2cc(Br)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C20H19BrN2O3/c1-23-6-5-11-7-16-19(26-10-25-16)20(24-2)17(11)18(23)14-9-22-15-4-3-12(21)8-13(14)15/h3-4,7-9,18,22H,5-6,10H2,1-2H3
• InChIKey: CSNGBZUOLRSAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246403
• PubChem CID: 3736260

CALCULATED PROPERTIES

• Acid pKa: 15.776597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9610972
• LogD (pH = 7.4): 4.0109878
• Log P: 4.071848
• Molar Refractivity: 103.1325 cm^3
• Polarizability: 40.87784 Å^3
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds