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

• ChemBase ID: 74556
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: [N+](=O)(c1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)[O-]
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H15N3O3/c21-17(14-6-2-4-8-16(14)20(22)23)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19H,9-10H2,(H,18,21)
• InChIKey: HYRDPSCBCZDNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-nitrobenzamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-nitrobenzamide
• Synonyms: N-(2-Indol-3-ylethyl)(2-nitrophenyl)formamide

Database IDs

• MDL Number: MFCD00170218
• PubChem SID: 162039475
• PubChem CID: 2737661

CALCULATED PROPERTIES

• Acid pKa: 12.691471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0994427
• LogD (pH = 7.4): 3.0994408
• Log P: 3.0994427
• Molar Refractivity: 87.8119 cm^3
• Polarizability: 33.492844 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true