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

• ChemBase ID: 194926
• Molecular Formular: C34H41NO5
• Molecular Mass: 543.69304
• Monoisotopic Mass: 543.29847342
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(OCC(C)C)cc3)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OCC(C)C)ccc2n2c1c1cc(OCC)c(cc1CC2)OCC
• InChI: InChI=1S/C34H41NO5/c1-7-36-29-14-11-24(18-30(29)37-8-2)33-27-19-25(40-21-22(5)6)12-13-28(27)35-16-15-23-17-31(38-9-3)32(39-10-4)20-26(23)34(33)35/h11-14,17-20,22H,7-10,15-16,21H2,1-6H3
• InChIKey: HISOTLIFCFTOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250836
• PubChem CID: 1798460

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.4332027
• LogD (pH = 7.4): 7.4332027
• Log P: 7.4332027
• Molar Refractivity: 160.5553 cm^3
• Polarizability: 65.798096 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