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

• ChemBase ID: 223907
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12ccn(c1cccc2OC)CCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-25-20-8-4-7-19-18(20)10-13-22(19)14-11-21(24)23-12-9-16-5-2-3-6-17(16)15-23/h2-8,10,13H,9,11-12,14-15H2,1H3
• InChIKey: JGBJCXKTMIEAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-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-(4-methoxyindol-1-yl)propan-1-one

Database IDs

• PubChem SID: 164279817
• PubChem CID: 49652585

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: 39.203014 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