(2E,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoic acid

• ChemBase ID: 119163
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: [nH]1cc(/C=C/C(=C/C(=O)O)/C)c2c1cccc2
• Canonical SMILES: OC(=O)/C=C(/C=C/c1c[nH]c2c1cccc2)\C
• InChI: InChI=1S/C14H13NO2/c1-10(8-14(16)17)6-7-11-9-15-13-5-3-2-4-12(11)13/h2-9,15H,1H3,(H,16,17)/b7-6+,10-8+
• InChIKey: MYZOWPQEARTBQG-LQPGMRSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoic acid
• IUPAC Traditional name: (2E,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoic acid
• Synonyms: (2E,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoic acid

Database IDs

• PubChem SID: 162107400
• PubChem CID: 1713109

CALCULATED PROPERTIES

• Acid pKa: 4.8908887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3013265
• LogD (pH = 7.4): 0.5345522
• Log P: 3.0054252
• Molar Refractivity: 68.747 cm^3
• Polarizability: 26.71182 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds