4-(prop-2-en-1-yloxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 253421
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(cc2c([nH]1)cccc2OCC=C)C(=O)O
• Canonical SMILES: C=CCOc1cccc2c1cc([nH]2)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-6-16-11-5-3-4-9-8(11)7-10(13-9)12(14)15/h2-5,7,13H,1,6H2,(H,14,15)
• InChIKey: AVRKKARWAQPSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yloxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-(prop-2-en-1-yloxy)-1H-indole-2-carboxylic acid
• Synonyms: 4-(allyloxy)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08443237
• PubChem SID: 164309331
• PubChem CID: 16227808

CALCULATED PROPERTIES

• Acid pKa: 3.6285305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3553431
• LogD (pH = 7.4): -1.1096975
• Log P: 2.2231703
• Molar Refractivity: 59.9041 cm^3
• Polarizability: 23.82443 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%