1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-4-(1H-indol-3-yl)butan-2-one

• ChemBase ID: 215177
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: C\1(=C\C(=O)CCc2c[nH]c3c2cccc3)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)CCc3c[nH]c4c3cccc4)/NCCc2cc1OC
• InChI: InChI=1S/C23H24N2O3/c1-27-22-11-15-9-10-24-21(19(15)13-23(22)28-2)12-17(26)8-7-16-14-25-20-6-4-3-5-18(16)20/h3-6,11-14,24-25H,7-10H2,1-2H3/b21-12-
• InChIKey: SVDVPAVKIFHLPW-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-4-(1H-indol-3-yl)butan-2-one
• IUPAC Traditional name: 1-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-4-(1H-indol-3-yl)butan-2-one

Database IDs

• PubChem SID: 164271087
• PubChem CID: 16405802

CALCULATED PROPERTIES

• Acid pKa: 16.16484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5985026
• LogD (pH = 7.4): 3.609637
• Log P: 3.6097808
• Molar Refractivity: 111.5808 cm^3
• Polarizability: 43.29833 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds