(4aS,8aS)-2-(1-methyl-1H-indole-3-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 224905
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H24N2O2/c1-20-13-16(15-7-2-3-8-17(15)20)18(22)21-11-10-19(23)9-5-4-6-14(19)12-21/h2-3,7-8,13-14,23H,4-6,9-12H2,1H3/t14-,19-/m0/s1
• InChIKey: UUYXCWNTVFKNBQ-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(1-methyl-1H-indole-3-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1-methylindole-3-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164280815
• PubChem CID: 52905445

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.175
• LogD (pH = 7.4): 2.1750011
• Log P: 2.1750014
• Molar Refractivity: 91.0147 cm^3
• Polarizability: 35.87338 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds