2-[6-bromo-1-(carboxymethyl)-1H-indol-3-yl]-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}acetic acid

• ChemBase ID: 223050
• Molecular Formular: C22H27BrN2O4
• Molecular Mass: 463.36478
• Monoisotopic Mass: 462.11541935
• SMILES: c1(cn(c2c1ccc(c2)Br)CC(=O)O)C(N1C2CC(C1)(CC(C2)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1cc(Br)cc2)C(N1CC2(CC1CC(C2)(C)C)C)C(=O)O
• InChI: InChI=1S/C22H27BrN2O4/c1-21(2)7-14-8-22(3,11-21)12-25(14)19(20(28)29)16-9-24(10-18(26)27)17-6-13(23)4-5-15(16)17/h4-6,9,14,19H,7-8,10-12H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: NEPXIQVITSBKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-bromo-1-(carboxymethyl)-1H-indol-3-yl]-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}acetic acid
• IUPAC Traditional name: [6-bromo-1-(carboxymethyl)indol-3-yl]({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl})acetic acid

Database IDs

• PubChem SID: 164278960
• PubChem CID: 45490659

CALCULATED PROPERTIES

• Acid pKa: 1.0220408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4623556
• LogD (pH = 7.4): -1.7563343
• Log P: 1.6019009
• Molar Refractivity: 112.6962 cm^3
• Polarizability: 45.144676 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds