1-(2-methylpropyl)-1H-indole-3-carboxylic acid

• ChemBase ID: 260504
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(cn(c2c1cccc2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1cc(c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H15NO2/c1-9(2)7-14-8-11(13(15)16)10-5-3-4-6-12(10)14/h3-6,8-9H,7H2,1-2H3,(H,15,16)
• InChIKey: NIWSUEFMFADENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)indole-3-carboxylic acid
• Synonyms: 1-(2-methylpropyl)-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 739365-10-7
• MDL Number: MFCD11155412
• PubChem SID: 164316414
• PubChem CID: 23091973

CALCULATED PROPERTIES

• Acid pKa: 3.5164409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2217071
• LogD (pH = 7.4): -0.17284004
• Log P: 3.1975698
• Molar Refractivity: 63.0416 cm^3
• Polarizability: 25.16073 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 3.967

Product Information

• Purity: 95%