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

• ChemBase ID: 229801
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: C1(=C(N(NC(=O)c2c[nH]c3c2cccc3)CC1=O)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(C(=C1c1nc2c([nH]1)cccc2)N)NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H16N6O2/c21-18-17(19-23-14-7-3-4-8-15(14)24-19)16(27)10-26(18)25-20(28)12-9-22-13-6-2-1-5-11(12)13/h1-9,22H,10,21H2,(H,23,24)(H,25,28)
• InChIKey: NPRQDGMWFUYNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623145
• PubChem SID: 164285711
• PubChem CID: 2397221

CALCULATED PROPERTIES

• Acid pKa: 5.334418
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0727352
• LogD (pH = 7.4): -0.49150318
• Log P: 1.2743073
• Molar Refractivity: 113.0919 cm^3
• Polarizability: 41.096603 Å^3
• Polar Surface Area: 119.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%