3-(2,3-dimethyl-1H-indol-1-yl)propanoic acid

• ChemBase ID: 14955
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12n(c(c(c1cccc2)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c2ccccc2c(c1C)C
• InChI: InChI=1S/C13H15NO2/c1-9-10(2)14(8-7-13(15)16)12-6-4-3-5-11(9)12/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: SWEPFNICPJDRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethyl-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dimethylindol-1-yl)propanoic acid
• Synonyms: 3-(2,3-Dimethyl-indol-1-yl)-propionic acid

Database IDs

• CAS Number: 40313-28-8
• MDL Number: MFCD00835490
• PubChem SID: 160978262
• PubChem CID: 1096345

CALCULATED PROPERTIES

• Acid pKa: 4.932348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0524712
• LogD (pH = 7.4): 0.29065612
• Log P: 2.7236626
• Molar Refractivity: 63.0161 cm^3
• Polarizability: 25.09835 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false