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

• ChemBase ID: 224345
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1cccc2OC
• InChI: InChI=1S/C23H26N2O4/c1-27-20-6-4-5-19-18(20)8-11-24(19)12-9-23(26)25-10-7-16-13-21(28-2)22(29-3)14-17(16)15-25/h4-6,8,11,13-14H,7,9-10,12,15H2,1-3H3
• InChIKey: YDQOOGIMPDFQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280255
• PubChem CID: 51052309

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.9424372
• Log P: 2.9424372
• Molar Refractivity: 111.7526 cm^3
• Polarizability: 44.204437 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9424372

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds