1-(2-methoxyethyl)-1H-indole-5-carboxylic acid

• ChemBase ID: 120280
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: n1(c2c(cc1)cc(C(=O)O)cc2)CCOC
• Canonical SMILES: COCCn1ccc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-16-7-6-13-5-4-9-8-10(12(14)15)2-3-11(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: MNWYXWHBUCHHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214633
• PubChem CID: 63750378

CALCULATED PROPERTIES

• Acid pKa: 3.978006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37568206
• LogD (pH = 7.4): -1.265258
• Log P: 1.9062912
• Molar Refractivity: 60.3409 cm^3
• Polarizability: 23.98805 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds