1-(2-methoxyethyl)-1H-indole-6-carboxylic acid

• ChemBase ID: 121197
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c12n(ccc2ccc(c1)C(=O)O)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-16-7-6-13-5-4-9-2-3-10(12(14)15)8-11(9)13/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: NOTYXENUURHVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)indole-6-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-1H-indole-6-carboxylic acid

Database IDs

• PubChem SID: 162215550
• PubChem CID: 60174724

CALCULATED PROPERTIES

• Acid pKa: 3.9012997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30184868
• LogD (pH = 7.4): -1.306628
• Log P: 1.9062912
• Molar Refractivity: 60.3409 cm^3
• Polarizability: 23.991545 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true