N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide

• ChemBase ID: 183098
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: [N+](=O)(c1ccc(C(=O)NC(Cc2c[nH]c3c2cccc3)C)cc1)[O-]
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H17N3O3/c1-12(10-14-11-19-17-5-3-2-4-16(14)17)20-18(22)13-6-8-15(9-7-13)21(23)24/h2-9,11-12,19H,10H2,1H3,(H,20,22)
• InChIKey: DFEUJLWUCFSYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide

Database IDs

• PubChem SID: 164239008
• PubChem CID: 2827451

CALCULATED PROPERTIES

• Acid pKa: 13.972437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5160174
• LogD (pH = 7.4): 3.5160177
• Log P: 3.5160177
• Molar Refractivity: 92.2307 cm^3
• Polarizability: 35.331116 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds