(1-benzyl-5-nitro-1H-indol-3-yl)methyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 84709
• Molecular Formular: C23H16ClN3O6
• Molecular Mass: 465.84264
• Monoisotopic Mass: 465.07276293
• SMILES: n1(cc(c2c1ccc(c2)[N+](=O)[O-])COC(=O)c1cc(c(cc1)Cl)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)cn2Cc1ccccc1
• InChI: InChI=1S/C23H16ClN3O6/c24-20-8-6-16(10-22(20)27(31)32)23(28)33-14-17-13-25(12-15-4-2-1-3-5-15)21-9-7-18(26(29)30)11-19(17)21/h1-11,13H,12,14H2
• InChIKey: VNAJRHBUPUTQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-5-nitro-1H-indol-3-yl)methyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: (1-benzyl-5-nitroindol-3-yl)methyl 4-chloro-3-nitrobenzoate
• Synonyms: (1-benzyl-5-nitro-1H-indol-3-yl)methyl 4-chloro-3-nitrobenzoate

Database IDs

• MDL Number: MFCD01312981
• PubChem SID: 162071825
• PubChem CID: 4082035

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.23212
• LogD (pH = 7.4): 6.23212
• Log P: 6.23212
• Molar Refractivity: 122.7459 cm^3
• Polarizability: 46.56079 Å^3
• Polar Surface Area: 122.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false