1-(2-bromophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 186738
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(Br)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccccc2Br)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H15BrN2O2/c19-13-7-3-1-6-11(13)16-17-12(9-15(21-16)18(22)23)10-5-2-4-8-14(10)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)
• InChIKey: KWMNDHRTULLQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242648
• PubChem CID: 2829104

CALCULATED PROPERTIES

• Acid pKa: 2.5548258
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5395827
• LogD (pH = 7.4): 0.5919343
• Log P: 1.6181773
• Molar Refractivity: 91.3151 cm^3
• Polarizability: 36.46946 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds