3-(3-acetyl-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 224151
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C24H26N2O4/c1-16(27)20-15-25(21-7-5-4-6-19(20)21)11-9-24(28)26-10-8-17-12-22(29-2)23(30-3)13-18(17)14-26/h4-7,12-13,15H,8-11,14H2,1-3H3
• InChIKey: YRCHHKUUKTXOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Database IDs

• PubChem SID: 164280061
• PubChem CID: 51052137

CALCULATED PROPERTIES

• Acid pKa: 15.723264
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.657756
• LogD (pH = 7.4): 2.657756
• Log P: 2.657756
• Molar Refractivity: 115.6922 cm^3
• Polarizability: 45.427376 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds