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

• ChemBase ID: 190282
• Molecular Formular: C20H19BrN2O3
• Molecular Mass: 415.28046
• Monoisotopic Mass: 414.05790448
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)c2c(cc1)cc(cc2)Br
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C20H19BrN2O3/c1-22-7-5-13-10-16-18(26-11-25-16)19(24-2)17(13)20(22)23-8-6-12-9-14(21)3-4-15(12)23/h3-4,6,8-10,20H,5,7,11H2,1-2H3
• InChIKey: GVVZFYQLOHTBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246192
• PubChem CID: 4610479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.668687
• LogD (pH = 7.4): 4.2969995
• Log P: 4.638883
• Molar Refractivity: 102.573 cm^3
• Polarizability: 40.87804 Å^3
• Polar Surface Area: 35.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds