6-tert-butyl-1H-indole-2-carboxylic acid

• ChemBase ID: 255638
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C13H15NO2/c1-13(2,3)9-5-4-8-6-11(12(15)16)14-10(8)7-9/h4-7,14H,1-3H3,(H,15,16)
• InChIKey: LDUYCWKFEAHQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-tert-butyl-1H-indole-2-carboxylic acid
• Synonyms: 6-tert-butyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664506
• PubChem SID: 164311548
• PubChem CID: 5172468

CALCULATED PROPERTIES

• Acid pKa: 3.6003718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2996492
• LogD (pH = 7.4): -0.14825985
• Log P: 3.194648
• Molar Refractivity: 62.9441 cm^3
• Polarizability: 25.161346 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.957

Product Information

• Purity: 95%