2-(5-ethoxy-2-methyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 36091
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: [nH]1c(c(CC(=O)O)c2c1ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(CC(=O)O)c([nH]2)C
• InChI: InChI=1S/C13H15NO3/c1-3-17-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)
• InChIKey: UTQVPTYRFOINMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethoxy-2-methyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (5-ethoxy-2-methyl-1H-indol-3-yl)acetic acid
• Synonyms: (5-Ethoxy-2-methyl-1H-indol-3-yl)acetic acid

Database IDs

• CAS Number: 34024-46-9
• MDL Number: MFCD02664397
• PubChem SID: 160999398
• PubChem CID: 229317

CALCULATED PROPERTIES

• Acid pKa: 4.4493194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0221909
• LogD (pH = 7.4): -0.7410474
• Log P: 2.1084542
• Molar Refractivity: 64.8136 cm^3
• Polarizability: 25.83721 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false