ethyl 5-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate

• ChemBase ID: 190093
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c1(c(n(c2c1cc(cc2)OCC#CC1c2c(c3c(cc2CCN1C)OCO3)OC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(OCC#CC1N(C)CCc3c1c(OC)c1c(c3)OCO1)cc2)C
• InChI: InChI=1S/C28H30N2O6/c1-6-33-28(31)24-17(2)30(4)21-10-9-19(15-20(21)24)34-13-7-8-22-25-18(11-12-29(22)3)14-23-26(27(25)32-5)36-16-35-23/h9-10,14-15,22H,6,11-13,16H2,1-5H3
• InChIKey: WWURJHOKBPRJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-1,2-dimethylindole-3-carboxylate

Database IDs

• PubChem SID: 164246003
• PubChem CID: 3541657

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6661017
• LogD (pH = 7.4): 4.4508357
• Log P: 4.480038
• Molar Refractivity: 136.833 cm^3
• Polarizability: 53.085667 Å^3
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds