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

• ChemBase ID: 226801
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c22-18(14-20-11-8-15-5-1-2-7-17(15)20)21-12-10-19(23)9-4-3-6-16(19)13-21/h1-2,5,7-8,11,16,23H,3-4,6,9-10,12-14H2/t16-,19-/m0/s1
• InChIKey: MMLDSGLYKUZQIA-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282711
• PubChem CID: 71753953

CALCULATED PROPERTIES

• Acid pKa: 14.470223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9954016
• LogD (pH = 7.4): 1.9954016
• Log P: 1.9954016
• Molar Refractivity: 89.8431 cm^3
• Polarizability: 36.167923 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