1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase ID: 186084
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1CC3(CC1CC(C3)(C)C)C)c(n2C)C
• InChI: InChI=1S/C23H32N2O2/c1-15-21(18-9-17(27-6)7-8-19(18)24(15)5)20(26)12-25-14-23(4)11-16(25)10-22(2,3)13-23/h7-9,16H,10-14H2,1-6H3
• InChIKey: NPEAVBVVTBDHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC Traditional name: 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone

Database IDs

• PubChem SID: 164241994
• PubChem CID: 3553798

CALCULATED PROPERTIES

• Acid pKa: 16.925964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3996588
• LogD (pH = 7.4): 3.17324
• Log P: 3.9979289
• Molar Refractivity: 110.0609 cm^3
• Polarizability: 43.831917 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds