1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(6-bromo-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 227034
• Molecular Formular: C19H23BrN2O2
• Molecular Mass: 391.30212
• Monoisotopic Mass: 390.09428999
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc2c(c1)n(cc2)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H23BrN2O2/c20-16-5-4-14-6-9-21(17(14)11-16)13-18(23)22-10-8-19(24)7-2-1-3-15(19)12-22/h4-6,9,11,15,24H,1-3,7-8,10,12-13H2/t15-,19-/m0/s1
• InChIKey: JHGHITDBWYNVJX-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(6-bromo-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(6-bromoindol-1-yl)ethanone

Database IDs

• PubChem SID: 164282944
• PubChem CID: 71754175

CALCULATED PROPERTIES

• Acid pKa: 14.470223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7641542
• LogD (pH = 7.4): 2.7641542
• Log P: 2.7641542
• Molar Refractivity: 97.4659 cm^3
• Polarizability: 38.85176 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