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

• ChemBase ID: 188379
• Molecular Formular: C19H17BrN2O4
• Molecular Mass: 417.25328
• Monoisotopic Mass: 416.03716903
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)OC)O)Br)C(=O)O
• Canonical SMILES: COc1cc(cc(c1O)Br)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H17BrN2O4/c1-26-15-7-9(6-12(20)18(15)23)16-17-11(8-14(22-16)19(24)25)10-4-2-3-5-13(10)21-17/h2-7,14,16,21-23H,8H2,1H3,(H,24,25)
• InChIKey: OQHIGQNYZKAIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244289
• PubChem CID: 3575290

CALCULATED PROPERTIES

• Acid pKa: 0.9200037
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.90114325
• LogD (pH = 7.4): 0.7978987
• Log P: 0.90225124
• Molar Refractivity: 99.7592 cm^3
• Polarizability: 39.664787 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds