(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 312719
• Molecular Formular: C19H14N2O4
• Molecular Mass: 334.32546
• Monoisotopic Mass: 334.09535694
• SMILES: [C@H](N1C(=O)c2ccccc2C1=O)(Cc1c2c([nH]c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m0/s1
• InChIKey: HPTXLHAHLXOAKV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: RG108

Database IDs

• CAS Number: 48208-26-0

CALCULATED PROPERTIES

• Acid pKa: 3.516768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74338686
• LogD (pH = 7.4): -0.65137464
• Log P: 2.718935
• Molar Refractivity: 90.4955 cm^3
• Polarizability: 34.958874 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Transferases

Product Information

• Salt Data: Free Base