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

• ChemBase ID: 266459
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cn(c2c1cccc2)CC)CC(=O)O
• Canonical SMILES: CCn1cc(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C12H13NO2/c1-2-13-8-9(7-12(14)15)10-5-3-4-6-11(10)13/h3-6,8H,2,7H2,1H3,(H,14,15)
• InChIKey: NCHHYGWGXAVANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07401792
• PubChem SID: 164322369
• PubChem CID: 6498250

CALCULATED PROPERTIES

• Acid pKa: 4.766838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4841057
• LogD (pH = 7.4): -0.2920196
• Log P: 2.29024
• Molar Refractivity: 58.0974 cm^3
• Polarizability: 23.32939 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%