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

• ChemBase ID: 194956
• Molecular Formular: C31H35NO5
• Molecular Mass: 501.6133
• Monoisotopic Mass: 501.25152323
• SMILES: c12n(c3c(c1c1cc(c(cc1)OCC)OCC)cc(cc3)OC)CCc1c2cc(c(c1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c2cc(OC)ccc2n2c1c1cc(OCC)c(cc1CC2)OCC
• InChI: InChI=1S/C31H35NO5/c1-6-34-26-13-10-21(17-27(26)35-7-2)30-24-18-22(33-5)11-12-25(24)32-15-14-20-16-28(36-8-3)29(37-9-4)19-23(20)31(30)32/h10-13,16-19H,6-9,14-15H2,1-5H3
• InChIKey: KKLRADUDQLVRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250866
• PubChem CID: 1798510

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1888995
• LogD (pH = 7.4): 6.1888995
• Log P: 6.1888995
• Molar Refractivity: 146.8111 cm^3
• Polarizability: 60.257977 Å^3
• Polar Surface Area: 51.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds