1-ethyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 269553
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(c(n(c2c1cc(cc2)OC)CC)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(n2CC)C
• InChI: InChI=1S/C13H15NO3/c1-4-14-8(2)12(13(15)16)10-7-9(17-3)5-6-11(10)14/h5-7H,4H2,1-3H3,(H,15,16)
• InChIKey: FLWUGEDKKNENRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-methoxy-2-methylindole-3-carboxylic acid
• Synonyms: 1-ethyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03658998
• PubChem SID: 164325463
• PubChem CID: 661104

CALCULATED PROPERTIES

• Acid pKa: 3.367539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23338346
• LogD (pH = 7.4): -1.0589293
• Log P: 2.3519647
• Molar Refractivity: 65.6589 cm^3
• Polarizability: 25.742916 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.216

Product Information

• Purity: 95%