2-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-indol-3-yl)acetonitrile

• ChemBase ID: 221266
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)cc(c2c1cccc2)CC#N
• Canonical SMILES: N#CCc1cn(c2c1cccc2)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H21N3O3/c1-24-10-8-14-11-18-20(28-13-27-18)21(26-2)19(14)22(24)25-12-15(7-9-23)16-5-3-4-6-17(16)25/h3-6,11-12,22H,7-8,10,13H2,1-2H3
• InChIKey: IKJSVENQEYHAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277176
• PubChem CID: 42648763

CALCULATED PROPERTIES

• Acid pKa: 14.154005
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6165099
• LogD (pH = 7.4): 3.2356439
• Log P: 3.5658274
• Molar Refractivity: 105.2371 cm^3
• Polarizability: 41.70706 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds