4-{2-[1-(propan-2-yl)-1H-indol-3-yl]acetamido}benzamide

• ChemBase ID: 226218
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1(cc(c2c1cccc2)CC(=O)Nc1ccc(C(=O)N)cc1)C(C)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C(C)C)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H21N3O2/c1-13(2)23-12-15(17-5-3-4-6-18(17)23)11-19(24)22-16-9-7-14(8-10-16)20(21)25/h3-10,12-13H,11H2,1-2H3,(H2,21,25)(H,22,24)
• InChIKey: YTVBQJJDYGQNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(propan-2-yl)-1H-indol-3-yl]acetamido}benzamide
• IUPAC Traditional name: 4-[2-(1-isopropylindol-3-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164282128
• PubChem CID: 71692182

CALCULATED PROPERTIES

• Acid pKa: 13.378611
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9917572
• LogD (pH = 7.4): 2.991757
• Log P: 2.9917574
• Molar Refractivity: 99.8719 cm^3
• Polarizability: 38.287544 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds