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

• ChemBase ID: 272724
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [nH]1c2c(c(c1)CC(=O)O)cccc2CC
• Canonical SMILES: CCc1cccc2c1[nH]cc2CC(=O)O
• InChI: InChI=1S/C12H13NO2/c1-2-8-4-3-5-10-9(6-11(14)15)7-13-12(8)10/h3-5,7,13H,2,6H2,1H3,(H,14,15)
• InChIKey: KVQHDBXIAODINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09965680
• PubChem SID: 164328634
• PubChem CID: 22642491

CALCULATED PROPERTIES

• Acid pKa: 4.809731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8974619
• LogD (pH = 7.4): 0.12364837
• Log P: 2.667746
• Molar Refractivity: 58.0943 cm^3
• Polarizability: 23.332584 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%