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

• ChemBase ID: 188212
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H32N2O3/c1-25(2,3)17-11-14(12-18(23(17)29)26(4,5)6)21-22-16(13-20(28-21)24(30)31)15-9-7-8-10-19(15)27-22/h7-12,20-21,27-29H,13H2,1-6H3,(H,30,31)
• InChIKey: KHIKJXCMDHIUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244122
• PubChem CID: 3666169

CALCULATED PROPERTIES

• Acid pKa: 2.0442712
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.393389
• LogD (pH = 7.4): 3.3532403
• Log P: 3.3934855
• Molar Refractivity: 123.005 cm^3
• Polarizability: 48.99253 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds