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

• ChemBase ID: 183656
• Molecular Formular: C18H15BrN2O3
• Molecular Mass: 387.2273
• Monoisotopic Mass: 386.02660435
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(ccc(c1)Br)O)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)O
• InChI: InChI=1S/C18H15BrN2O3/c19-9-5-6-15(22)12(7-9)17-16-11(8-14(21-17)18(23)24)10-3-1-2-4-13(10)20-16/h1-7,14,17,20-22H,8H2,(H,23,24)
• InChIKey: VKCHTYMIWIYDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239566
• PubChem CID: 2828793

CALCULATED PROPERTIES

• Acid pKa: 1.0197015
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0562913
• LogD (pH = 7.4): 0.89809364
• Log P: 1.0582654
• Molar Refractivity: 93.296 cm^3
• Polarizability: 37.10906 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