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

• ChemBase ID: 194698
• Molecular Formular: C32H37NO5
• Molecular Mass: 515.63988
• Monoisotopic Mass: 515.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C32H37NO5/c1-6-34-23-12-13-26-25(19-23)31(22-11-14-27(35-7-2)28(18-22)36-8-3)32-24-20-30(38-10-5)29(37-9-4)17-21(24)15-16-33(26)32/h11-14,17-20H,6-10,15-16H2,1-5H3
• InChIKey: GRUHUFQKEYJBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250608
• PubChem CID: 1748396

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.5457077
• LogD (pH = 7.4): 6.5457077
• Log P: 6.5457077
• Molar Refractivity: 151.5597 cm^3
• Polarizability: 62.1046 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds