N-(5-amino-3-oxo-4-phenyl-2,3-dihydro-1H-pyrrol-1-yl)-1H-indole-3-carboxamide

• ChemBase ID: 229793
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: N1(C(=C(C(=O)C1)c1ccccc1)N)NC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C(=C1c1ccccc1)N)NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c20-18-17(12-6-2-1-3-7-12)16(24)11-23(18)22-19(25)14-10-21-15-9-5-4-8-13(14)15/h1-10,21H,11,20H2,(H,22,25)
• InChIKey: RWUBJQTVMDNZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-3-oxo-4-phenyl-2,3-dihydro-1H-pyrrol-1-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(2-amino-4-oxo-3-phenyl-5H-pyrrol-1-yl)-1H-indole-3-carboxamide
• Synonyms: 1H-Indole-3-carboxylic acid (5-amino-3-oxo-4-phenyl-2,3-dihydro-pyrrol-1-yl)-amide

Database IDs

• MDL Number: MFCD06660638
• PubChem SID: 164285703
• PubChem CID: 3853061

CALCULATED PROPERTIES

• Acid pKa: 6.1149564
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9681871
• LogD (pH = 7.4): 0.7667603
• Log P: 2.0626984
• Molar Refractivity: 104.7042 cm^3
• Polarizability: 36.77126 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%