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

• ChemBase ID: 224356
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)CCn2ccc3c2cccc3)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H24N2O3/c1-26-20-13-17-8-11-24(15-18(17)14-21(20)27-2)22(25)9-12-23-10-7-16-5-3-4-6-19(16)23/h3-7,10,13-14H,8-9,11-12,15H2,1-2H3
• InChIKey: GYLLRNFOEVQHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280266
• PubChem CID: 38209827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1001084
• LogD (pH = 7.4): 3.1001086
• Log P: 3.1001086
• Molar Refractivity: 105.2894 cm^3
• Polarizability: 41.69554 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds