N-[2-(1H-indol-3-yl)ethyl]-N'-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase ID: 224314
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: c1(C(=O)c2cc(NC(=O)C(=O)NCCc3c[nH]c4c3cccc4)ccc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C23H21N5O3/c1-28-12-11-24-21(28)20(29)15-5-4-6-17(13-15)27-23(31)22(30)25-10-9-16-14-26-19-8-3-2-7-18(16)19/h2-8,11-14,26H,9-10H2,1H3,(H,25,30)(H,27,31)
• InChIKey: XQHXMQXVUCZNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-N'-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

Database IDs

• PubChem SID: 164280224
• PubChem CID: 51052286

CALCULATED PROPERTIES

• Acid pKa: 11.058366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6254623
• LogD (pH = 7.4): 2.6409905
• Log P: 2.641284
• Molar Refractivity: 117.7931 cm^3
• Polarizability: 45.12212 Å^3
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds