sodium (2Z,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoate

• ChemBase ID: 182282
• Molecular Formular: C14H12NNaO2
• Molecular Mass: 249.24035
• Monoisotopic Mass: 249.07657291
• SMILES: [nH]1cc(/C=C/C(=C\C(=O)[O-])/C)c2c1cccc2.[Na+]
• Canonical SMILES: [O-]C(=O)/C=C(\C=C\c1c[nH]c2c1cccc2)/C.[Na+]
• InChI: InChI=1S/C14H13NO2.Na/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);/q;+1/p-1/b7-6+,10-8-
• InChIKey: IEXBCOLWBGWAFP-RAUFOXMZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoate
• IUPAC Traditional name: sodium (2Z,4E)-5-(1H-indol-3-yl)-3-methylpenta-2,4-dienoate

Database IDs

• PubChem SID: 164238192
• PubChem CID: 5920614

CALCULATED PROPERTIES

• Acid pKa: 4.8908887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3013265
• LogD (pH = 7.4): 0.5345522
• Log P: 3.0054252
• Molar Refractivity: 79.5841 cm^3
• Polarizability: 26.606182 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds