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

• ChemBase ID: 224129
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(C(=O)CCn2ccc3c2c(OC)ccc3)Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N1CCc3c(C1)cccc3)cc2
• InChI: InChI=1S/C21H22N2O2/c1-25-19-8-4-7-17-10-12-22(21(17)19)14-11-20(24)23-13-9-16-5-2-3-6-18(16)15-23/h2-8,10,12H,9,11,13-15H2,1H3
• InChIKey: YAQCDVSLSRENDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280039
• PubChem CID: 51052115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2577798
• LogD (pH = 7.4): 3.2577798
• Log P: 3.2577798
• Molar Refractivity: 98.8262 cm^3
• Polarizability: 39.20547 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds