sodium 4-(2-methyl-1H-indol-3-yl)-4-oxobutanoate

• ChemBase ID: 202881
• Molecular Formular: C13H12NNaO3
• Molecular Mass: 253.22905
• Monoisotopic Mass: 253.07148753
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCC(=O)c1c(C)[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C13H13NO3.Na/c1-8-13(11(15)6-7-12(16)17)9-4-2-3-5-10(9)14-8;/h2-5,14H,6-7H2,1H3,(H,16,17);/q;+1/p-1
• InChIKey: LQLFMZOWZQRFPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(2-methyl-1H-indol-3-yl)-4-oxobutanoate
• IUPAC Traditional name: sodium 4-(2-methyl-1H-indol-3-yl)-4-oxobutanoate

Database IDs

• PubChem SID: 164258791
• PubChem CID: 23675357

CALCULATED PROPERTIES

• Acid pKa: 4.4863615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60159254
• LogD (pH = 7.4): -1.1658981
• Log P: 1.6540794
• Molar Refractivity: 74.4274 cm^3
• Polarizability: 25.115788 Å^3
• Polar Surface Area: 72.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Derivatives of Natural Compounds