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

• ChemBase ID: 194774
• Molecular Formular: C30H33NO5
• Molecular Mass: 487.58672
• Monoisotopic Mass: 487.23587316
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)O)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(O)ccc2n2c1c1cc(OCC)c(cc1CC2)OCC
• InChI: InChI=1S/C30H33NO5/c1-5-33-25-12-9-20(16-26(25)34-6-2)29-23-17-21(32)10-11-24(23)31-14-13-19-15-27(35-7-3)28(36-8-4)18-22(19)30(29)31/h9-12,15-18,32H,5-8,13-14H2,1-4H3
• InChIKey: OIRAFUSDMWUBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250684
• PubChem CID: 1798246

CALCULATED PROPERTIES

• Acid pKa: 9.5244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.042965
• LogD (pH = 7.4): 6.039777
• Log P: 6.0430055
• Molar Refractivity: 142.3288 cm^3
• Polarizability: 58.336136 Å^3
• Polar Surface Area: 62.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds