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

• ChemBase ID: 226680
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C(=O)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-16(25)19-15-23(20-8-3-2-7-18(19)20)12-9-21(26)24-13-11-22(27)10-5-4-6-17(22)14-24/h2-3,7-8,15,17,27H,4-6,9-14H2,1H3/t17-,22-/m0/s1
• InChIKey: ZYPNXWFRSWDGCU-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282590
• PubChem CID: 71753837

CALCULATED PROPERTIES

• Acid pKa: 14.446627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7900616
• LogD (pH = 7.4): 1.7900618
• Log P: 1.790062
• Molar Refractivity: 104.9453 cm^3
• Polarizability: 41.743404 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds