1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-methoxy-1H-indol-1-yl)propan-1-one

• ChemBase ID: 226938
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(cc3)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H28N2O3/c1-26-18-5-6-19-16(14-18)7-11-22(19)12-8-20(24)23-13-10-21(25)9-3-2-4-17(21)15-23/h5-7,11,14,17,25H,2-4,8-10,12-13,15H2,1H3/t17-,21-/m0/s1
• InChIKey: QAKMYHQUUKYPEW-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(5-methoxy-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(5-methoxyindol-1-yl)propan-1-one

Database IDs

• PubChem SID: 164282848
• PubChem CID: 71754083

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0747428
• LogD (pH = 7.4): 2.074743
• Log P: 2.074743
• Molar Refractivity: 101.0057 cm^3
• Polarizability: 40.516605 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds