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

• ChemBase ID: 188137
• Molecular Formular: C18H14Br2N2O3
• Molecular Mass: 466.12336
• Monoisotopic Mass: 463.93711632
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(c(cc(c1)Br)Br)O)C(=O)O
• Canonical SMILES: Brc1cc(Br)c(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)O
• InChI: InChI=1S/C18H14Br2N2O3/c19-8-5-11(17(23)12(20)6-8)16-15-10(7-14(22-16)18(24)25)9-3-1-2-4-13(9)21-15/h1-6,14,16,21-23H,7H2,(H,24,25)
• InChIKey: IMRBQGSREDBCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244047
• PubChem CID: 3632654

CALCULATED PROPERTIES

• Acid pKa: 0.49049595
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7785189
• LogD (pH = 7.4): 0.82794887
• Log P: 1.8258424
• Molar Refractivity: 100.9188 cm^3
• Polarizability: 40.011543 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds