1-(4-chloro-3-nitrobenzoyl)-5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 84601
• Molecular Formular: C15H10ClN3O5
• Molecular Mass: 347.71
• Monoisotopic Mass: 347.03089812
• SMILES: N1(c2ccc(cc2CC1)[N+](=O)[O-])C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)[N+](=O)[O-])c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H10ClN3O5/c16-12-3-1-10(8-14(12)19(23)24)15(20)17-6-5-9-7-11(18(21)22)2-4-13(9)17/h1-4,7-8H,5-6H2
• InChIKey: KLXBDQWNDGMZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzoyl)-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzoyl)-5-nitro-2,3-dihydroindole
• Synonyms: (4-chloro-3-nitrophenyl)(5-nitro-2,3-dihydro-1H-indol-1-yl)methanone

Database IDs

• MDL Number: MFCD00203544
• PubChem SID: 162071717
• PubChem CID: 2782270

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4530983
• LogD (pH = 7.4): 3.4530983
• Log P: 3.4530983
• Molar Refractivity: 87.4712 cm^3
• Polarizability: 31.688108 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true