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

• ChemBase ID: 194940
• Molecular Formular: C33H37NO5
• Molecular Mass: 527.65058
• Monoisotopic Mass: 527.26717329
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OCC=C)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: C=CCOc1ccc2c(c1)c(c1ccc(c(c1)OCC)OCC)c1n2CCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C33H37NO5/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/h6,11-14,18-21H,1,7-10,15-17H2,2-5H3
• InChIKey: BJOASNAYWDCFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250850
• PubChem CID: 1798492

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.9201493
• LogD (pH = 7.4): 6.9201493
• Log P: 6.9201493
• Molar Refractivity: 155.9738 cm^3
• Polarizability: 63.71842 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