sodium 2-[(4-fluorophenyl)formamido]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 230629
• Molecular Formular: C18H14FN2NaO3
• Molecular Mass: 348.3035332
• Monoisotopic Mass: 348.08861482
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)F)C(=O)[O-].[Na+]
• Canonical SMILES: Fc1ccc(cc1)C(=O)NC(C(=O)[O-])Cc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C18H15FN2O3.Na/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15;/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24);/q;+1/p-1
• InChIKey: SYAFKDMGYBXICK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-fluorophenyl)formamido]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: sodium 2-[(4-fluorophenyl)formamido]-3-(1H-indol-3-yl)propanoate
• Synonyms: sodium 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• MDL Number: MFCD07313133
• PubChem SID: 164286539
• PubChem CID: 23700022

CALCULATED PROPERTIES

• Acid pKa: 3.8046288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2943691
• LogD (pH = 7.4): -0.2681535
• Log P: 2.9921
• Molar Refractivity: 97.3706 cm^3
• Polarizability: 33.53909 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.293

Product Information

• Purity: 95%