2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetic acid

• ChemBase ID: 120222
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(cn(c2c1cccc2)CCOC)CC(=O)O
• Canonical SMILES: COCCn1cc(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C13H15NO3/c1-17-7-6-14-9-10(8-13(15)16)11-4-2-3-5-12(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)
• InChIKey: XCJPEBHDWADFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: [1-(2-methoxyethyl)indol-3-yl]acetic acid
• Synonyms: 2-(1-(2-methoxyethyl)-1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 162214575
• PubChem CID: 28599815

CALCULATED PROPERTIES

• Acid pKa: 4.6288733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96146035
• LogD (pH = 7.4): -0.8155722
• Log P: 1.8864566
• Molar Refractivity: 64.3923 cm^3
• Polarizability: 25.852722 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds