2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 268401
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: N1(C(Cc2c[nH]c3c2cccc3)C(=O)O)C(=O)C=CC1=O
• Canonical SMILES: OC(=O)C(N1C(=O)C=CC1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H12N2O4/c18-13-5-6-14(19)17(13)12(15(20)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-6,8,12,16H,7H2,(H,20,21)
• InChIKey: YQOQDGQKBCOTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09737717
• PubChem SID: 164324311
• PubChem CID: 16790930

CALCULATED PROPERTIES

• Acid pKa: 3.8294554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2841428
• LogD (pH = 7.4): -1.8589983
• Log P: 1.3896091
• Molar Refractivity: 74.5321 cm^3
• Polarizability: 29.251942 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%