1-(2-methoxyethyl)-2,3-dimethyl-1H-indole-5-carboxylic acid

• ChemBase ID: 269869
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: n1(c(c(c2c1ccc(c2)C(=O)O)C)C)CCOC
• Canonical SMILES: COCCn1c(C)c(c2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-9-10(2)15(6-7-18-3)13-5-4-11(14(16)17)8-12(9)13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
• InChIKey: BXMKYPCVOMFBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2,3-dimethyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-2,3-dimethylindole-5-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-2,3-dimethyl-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11522243
• PubChem SID: 164325779
• PubChem CID: 29780041

CALCULATED PROPERTIES

• Acid pKa: 3.9743342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0851358
• LogD (pH = 7.4): -0.5543318
• Log P: 2.619274
• Molar Refractivity: 70.5318 cm^3
• Polarizability: 27.514847 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%