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

• ChemBase ID: 219745
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(c(NC(=O)CCCc2c[nH]c3c2cccc3)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c20-19(24)15-8-2-4-10-17(15)22-18(23)11-5-6-13-12-21-16-9-3-1-7-14(13)16/h1-4,7-10,12,21H,5-6,11H2,(H2,20,24)(H,22,23)
• InChIKey: BGZFEOPKGHRIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275655
• PubChem CID: 16409637

CALCULATED PROPERTIES

• Acid pKa: 12.644557
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.5338356
• LogD (pH = 7.4): 3.5338335
• Log P: 3.5338356
• Molar Refractivity: 95.0098 cm^3
• Polarizability: 36.528416 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds