1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(4-methyl-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 226590
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cn1ccc2c1cccc2C
• InChI: InChI=1S/C20H26N2O2/c1-15-5-4-7-18-17(15)8-11-21(18)14-19(23)22-12-10-20(24)9-3-2-6-16(20)13-22/h4-5,7-8,11,16,24H,2-3,6,9-10,12-14H2,1H3/t16-,20-/m0/s1
• InChIKey: MGAGZQNVUAPLPR-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(4-methyl-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(4-methylindol-1-yl)ethanone

Database IDs

• PubChem SID: 164282500
• PubChem CID: 71753750

CALCULATED PROPERTIES

• Acid pKa: 14.470223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5088232
• LogD (pH = 7.4): 2.508823
• Log P: 2.5088232
• Molar Refractivity: 94.8843 cm^3
• Polarizability: 37.933147 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds