3-[(5S)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1H-indole

• ChemBase ID: 204041
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1([C@H]2c3c(c4c(cc3CCN2C)OCO4)OC)c[nH]c2c1cccc2
• Canonical SMILES: COc1c2c(CCN([C@H]2c2c[nH]c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C20H20N2O3/c1-22-8-7-12-9-16-19(25-11-24-16)20(23-2)17(12)18(22)14-10-21-15-6-4-3-5-13(14)15/h3-6,9-10,18,21H,7-8,11H2,1-2H3/t18-/m0/s1
• InChIKey: AHATZUWZJCUFCV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259951
• PubChem CID: 933042

CALCULATED PROPERTIES

• Acid pKa: 15.866942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1854857
• LogD (pH = 7.4): 2.8706017
• Log P: 3.3030956
• Molar Refractivity: 95.5097 cm^3
• Polarizability: 38.193798 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