2-(5-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 222104
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1(c2c(cc1)cc(cc2)Cl)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-26-19-10-14-5-8-24(12-16(14)11-20(19)27-2)21(25)13-23-7-6-15-9-17(22)3-4-18(15)23/h3-4,6-7,9-11H,5,8,12-13H2,1-2H3
• InChIKey: ILIHICOMWUVSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indol-1-yl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-chloroindol-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Database IDs

• PubChem SID: 164278014
• PubChem CID: 39377653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4671404
• LogD (pH = 7.4): 3.4671404
• Log P: 3.4671404
• Molar Refractivity: 105.3948 cm^3
• Polarizability: 41.70171 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds