1-(3-bromo-2-hydroxy-5-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 188258
• Molecular Formular: C19H17BrN2O3
• Molecular Mass: 401.25388
• Monoisotopic Mass: 400.04225441
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(cc(c1)C)Br)O)C(=O)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)O
• InChI: InChI=1S/C19H17BrN2O3/c1-9-6-12(18(23)13(20)7-9)17-16-11(8-15(22-17)19(24)25)10-4-2-3-5-14(10)21-16/h2-7,15,17,21-23H,8H2,1H3,(H,24,25)
• InChIKey: NXDQHZDLIIEYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-2-hydroxy-5-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-bromo-2-hydroxy-5-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164244168
• PubChem CID: 3499606

CALCULATED PROPERTIES

• Acid pKa: 1.1002793
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.564167
• LogD (pH = 7.4): 1.1761731
• Log P: 1.5715076
• Molar Refractivity: 98.3372 cm^3
• Polarizability: 38.87322 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds