1-(prop-2-en-1-yl)-1H-indole-3-carboxylic acid

• ChemBase ID: 263551
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(cn(c2c1cccc2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1cc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15)
• InChIKey: NBSNSQJYXCXGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-(prop-2-en-1-yl)indole-3-carboxylic acid
• Synonyms: 1-(prop-2-en-1-yl)-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11155405
• PubChem SID: 164319461
• PubChem CID: 28599882

CALCULATED PROPERTIES

• Acid pKa: 3.515957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7081882
• LogD (pH = 7.4): -0.6860417
• Log P: 2.6845167
• Molar Refractivity: 58.4601 cm^3
• Polarizability: 23.160658 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%