(4aS,8aS)-2-(1-methyl-1H-indole-6-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 224895
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H24N2O2/c1-20-10-7-14-5-6-15(12-17(14)20)18(22)21-11-9-19(23)8-3-2-4-16(19)13-21/h5-7,10,12,16,23H,2-4,8-9,11,13H2,1H3/t16-,19-/m0/s1
• InChIKey: GGQSWVFVBVTNGD-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(1-methyl-1H-indole-6-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(1-methylindole-6-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164280805
• PubChem CID: 52905434

CALCULATED PROPERTIES

• Acid pKa: 14.470193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1749995
• LogD (pH = 7.4): 2.1750011
• Log P: 2.1750014
• Molar Refractivity: 91.0147 cm^3
• Polarizability: 35.86852 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