4-[2-(3-acetyl-1H-indol-1-yl)acetamido]benzamide

• ChemBase ID: 221981
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H17N3O3/c1-12(23)16-10-22(17-5-3-2-4-15(16)17)11-18(24)21-14-8-6-13(7-9-14)19(20)25/h2-10H,11H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: GNGKXAUVERBWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-acetyl-1H-indol-1-yl)acetamido]benzamide
• IUPAC Traditional name: 4-[2-(3-acetylindol-1-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164277891
• PubChem CID: 39377502

CALCULATED PROPERTIES

• Acid pKa: 12.834005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6162568
• LogD (pH = 7.4): 1.6162554
• Log P: 1.616257
• Molar Refractivity: 95.8843 cm^3
• Polarizability: 36.57424 Å^3
• Polar Surface Area: 94.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds