1-(3,5-dibromo-4-hydroxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 188049
• Molecular Formular: C18H14Br2N2O3
• Molecular Mass: 466.12336
• Monoisotopic Mass: 463.93711632
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)Br)O)Br)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cc(Br)c(c(c2)Br)O)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H14Br2N2O3/c19-11-5-8(6-12(20)17(11)23)15-16-10(7-14(22-15)18(24)25)9-3-1-2-4-13(9)21-16/h1-6,14-15,21-23H,7H2,(H,24,25)
• InChIKey: BQZNNKBCIMLNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243959
• PubChem CID: 4036344

CALCULATED PROPERTIES

• Acid pKa: 0.47872674
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7986329
• LogD (pH = 7.4): 0.97809017
• Log P: 1.8265858
• Molar Refractivity: 100.9188 cm^3
• Polarizability: 40.01851 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