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

• ChemBase ID: 227180
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1(C(=O)CCn2c3c(cc2)c(ccc3)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCn1ccc2c1cccc2C
• InChI: InChI=1S/C21H28N2O2/c1-16-5-4-7-19-18(16)8-12-22(19)13-9-20(24)23-14-11-21(25)10-3-2-6-17(21)15-23/h4-5,7-8,12,17,25H,2-3,6,9-11,13-15H2,1H3/t17-,21-/m0/s1
• InChIKey: ONHQBMCLZMMYCZ-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283090
• PubChem CID: 71754312

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7458355
• LogD (pH = 7.4): 2.7458358
• Log P: 2.7458358
• Molar Refractivity: 99.5837 cm^3
• Polarizability: 39.778587 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds