1-(2-methoxyethyl)-1H-indole-4-carboxylic acid

• ChemBase ID: 120223
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c12ccn(c1cccc2C(=O)O)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-16-8-7-13-6-5-9-10(12(14)15)3-2-4-11(9)13/h2-6H,7-8H2,1H3,(H,14,15)
• InChIKey: UHQHOMJUEMAPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)indole-4-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-1H-indole-4-carboxylic acid

Database IDs

• PubChem SID: 162214576
• PubChem CID: 43316527

CALCULATED PROPERTIES

• Acid pKa: 3.5370414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.049744915
• LogD (pH = 7.4): -1.4576976
• Log P: 1.9062912
• Molar Refractivity: 60.3409 cm^3
• Polarizability: 23.993807 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