6-(propan-2-yl)-1H-indole-2-carboxylic acid

• ChemBase ID: 250673
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc2c(c1)[nH]c(c2)C(=O)O)C
• InChI: InChI=1S/C12H13NO2/c1-7(2)8-3-4-9-6-11(12(14)15)13-10(9)5-8/h3-7,13H,1-2H3,(H,14,15)
• InChIKey: DPDMFBGWQRIYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-isopropyl-1H-indole-2-carboxylic acid
• Synonyms: 6-isopropyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664481
• PubChem SID: 164306583
• PubChem CID: 3873975

CALCULATED PROPERTIES

• Acid pKa: 3.6004148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9996435
• LogD (pH = 7.4): -0.44829208
• Log P: 2.894601
• Molar Refractivity: 58.469 cm^3
• Polarizability: 23.316837 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.558

Product Information

• Purity: 95%