2-(7-ethyl-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 30551
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: [nH]1c(c(c2c1c(ccc2)CC)CC(=O)O)C
• Canonical SMILES: CCc1cccc2c1[nH]c(c2CC(=O)O)C
• InChI: InChI=1S/C13H15NO2/c1-3-9-5-4-6-10-11(7-12(15)16)8(2)14-13(9)10/h4-6,14H,3,7H2,1-2H3,(H,15,16)
• InChIKey: QHQSZOISNDIQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-ethyl-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (7-ethyl-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (7-Ethyl-2-methyl-1H-indol-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD02664375
• PubChem SID: 160993858
• PubChem CID: 4386956

CALCULATED PROPERTIES

• Acid pKa: 4.862614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1404073
• LogD (pH = 7.4): 0.37078205
• Log P: 2.8673074
• Molar Refractivity: 63.244 cm^3
• Polarizability: 25.09646 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false