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

• ChemBase ID: 194929
• Molecular Formular: C33H39NO5
• Molecular Mass: 529.66646
• Monoisotopic Mass: 529.28282335
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCCC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C33H39NO5/c1-6-17-39-24-12-13-27-26(20-24)32(23-11-14-28(35-7-2)29(19-23)36-8-3)33-25-21-31(38-10-5)30(37-9-4)18-22(25)15-16-34(27)33/h11-14,18-21H,6-10,15-17H2,1-5H3
• InChIKey: KPBUSKRIEPANGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250839
• PubChem CID: 1798474

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.06823
• LogD (pH = 7.4): 7.06823
• Log P: 7.06823
• Molar Refractivity: 156.0837 cm^3
• Polarizability: 63.95134 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