N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-4-chloro-3-nitrobenzamide

• ChemBase ID: 84603
• Molecular Formular: C17H14ClN3O4
• Molecular Mass: 359.76376
• Monoisotopic Mass: 359.06728362
• SMILES: N1(c2ccc(cc2CC1)NC(=O)c1cc(c(cc1)Cl)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C17H14ClN3O4/c1-10(22)20-7-6-11-8-13(3-5-15(11)20)19-17(23)12-2-4-14(18)16(9-12)21(24)25/h2-5,8-9H,6-7H2,1H3,(H,19,23)
• InChIKey: YSEYKADRONCAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-4-chloro-3-nitrobenzamide
• IUPAC Traditional name: N-(1-acetyl-2,3-dihydroindol-5-yl)-4-chloro-3-nitrobenzamide
• Synonyms: N1-(1-Acetyl-2,3-dihydro-1H-indol-5-yl)-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00277956
• PubChem SID: 162071719
• PubChem CID: 2782272

CALCULATED PROPERTIES

• Acid pKa: 11.380028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.750824
• LogD (pH = 7.4): 2.7507813
• Log P: 2.7508245
• Molar Refractivity: 95.0095 cm^3
• Polarizability: 34.62175 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant