3-(1H-indol-5-yl)prop-2-enoic acid

• ChemBase ID: 245198
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c12c([nH]cc1)ccc(/C=C/C(=O)O)c2
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C11H9NO2/c13-11(14)4-2-8-1-3-10-9(7-8)5-6-12-10/h1-7,12H,(H,13,14)
• InChIKey: XKDUSMDFTBTTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(1H-indol-5-yl)prop-2-enoic acid
• Synonyms: 3-(1H-indol-5-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD06205463
• PubChem SID: 164301108
• PubChem CID: 19603206

CALCULATED PROPERTIES

• Acid pKa: 4.813783
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4679211
• LogD (pH = 7.4): -0.3056239
• Log P: 2.2348483
• Molar Refractivity: 54.1464 cm^3
• Polarizability: 21.405405 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%