1-(2-methoxyethyl)-1H-indole-3-carboxylic acid

• ChemBase ID: 31390
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(cn(c2c1cccc2)CCOC)C(=O)O
• Canonical SMILES: COCCn1cc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-16-7-6-13-8-10(12(14)15)9-4-2-3-5-11(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: FXSBCLSDWGBWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)indole-3-carboxylic acid
• Synonyms: 1-(2-Methoxy-ethyl)-1H-indole-3-carboxylic acid; 1-(2-methoxyethyl)-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07400598
• PubChem SID: 160994697
• PubChem CID: 6497065

CALCULATED PROPERTIES

• Acid pKa: 3.5162675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06973846
• LogD (pH = 7.4): -1.4641719
• Log P: 1.9062912
• Molar Refractivity: 60.3409 cm^3
• Polarizability: 23.997042 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.437

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds