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

• ChemBase ID: 224825
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: N1(C(=O)CCn2c3c(cc2)ccc(c3)Cl)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H23ClN2O3/c1-27-20-11-16-6-9-25(14-17(16)12-21(20)28-2)22(26)7-10-24-8-5-15-3-4-18(23)13-19(15)24/h3-5,8,11-13H,6-7,9-10,14H2,1-2H3
• InChIKey: PGXWSDLGNXIZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280735
• PubChem CID: 52905350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.704153
• LogD (pH = 7.4): 3.7041533
• Log P: 3.7041533
• Molar Refractivity: 110.0942 cm^3
• Polarizability: 43.54586 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