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

• ChemBase ID: 194961
• Molecular Formular: C37H39NO5
• Molecular Mass: 577.70926
• Monoisotopic Mass: 577.28282335
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(OCc1ccccc1)cc3)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OCc3ccccc3)ccc2n2c1c1cc(OCC)c(cc1CC2)OCC
• InChI: InChI=1S/C37H39NO5/c1-5-39-32-17-14-27(21-33(32)40-6-2)36-30-22-28(43-24-25-12-10-9-11-13-25)15-16-31(30)38-19-18-26-20-34(41-7-3)35(42-8-4)23-29(26)37(36)38/h9-17,20-23H,5-8,18-19,24H2,1-4H3
• InChIKey: RXAFAEISBSVFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250871
• PubChem CID: 1798515

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.913373
• LogD (pH = 7.4): 7.913373
• Log P: 7.913373
• Molar Refractivity: 171.4237 cm^3
• Polarizability: 69.89161 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds