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

• ChemBase ID: 188453
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H15BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)
• InChIKey: FPBHUDMWBLCBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244363
• PubChem CID: 4037225

CALCULATED PROPERTIES

• Acid pKa: 1.2051344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3634667
• LogD (pH = 7.4): 1.3188814
• Log P: 1.3638412
• Molar Refractivity: 91.3151 cm^3
• Polarizability: 36.46854 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