12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinolin-10-yl acetate

• ChemBase ID: 194770
• Molecular Formular: C32H35NO6
• Molecular Mass: 529.6234
• Monoisotopic Mass: 529.24643785
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(OC(=O)C)cc3)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(ccc2n2c1c1cc(OCC)c(cc1CC2)OCC)OC(=O)C
• InChI: InChI=1S/C32H35NO6/c1-6-35-27-13-10-22(17-28(27)36-7-2)31-25-18-23(39-20(5)34)11-12-26(25)33-15-14-21-16-29(37-8-3)30(38-9-4)19-24(21)32(31)33/h10-13,16-19H,6-9,14-15H2,1-5H3
• InChIKey: ZJHBWMLSTSFTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinolin-10-yl acetate
• IUPAC Traditional name: 12-(3,4-diethoxyphenyl)-2,3-diethoxy-5H,6H-indolo[2,1-a]isoquinolin-10-yl acetate

Database IDs

• PubChem SID: 164250680
• PubChem CID: 1798242

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.953832
• LogD (pH = 7.4): 5.953832
• Log P: 5.953832
• Molar Refractivity: 151.4803 cm^3
• Polarizability: 62.127544 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds