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

• ChemBase ID: 226542
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)CCn2c3c(cc2)c(OC)ccc3)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H28N2O3/c1-26-19-7-4-6-18-17(19)8-12-22(18)13-9-20(24)23-14-11-21(25)10-3-2-5-16(21)15-23/h4,6-8,12,16,25H,2-3,5,9-11,13-15H2,1H3/t16-,21-/m0/s1
• InChIKey: XNRHYZBAAJPOOO-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282452
• PubChem CID: 71753705

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: 40.52052 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