methyl 3-(4-chloro-3-nitrophenyl)-5-nitro-1H-indole-2-carboxylate

• ChemBase ID: 84639
• Molecular Formular: C16H10ClN3O6
• Molecular Mass: 375.7201
• Monoisotopic Mass: 375.02581274
• SMILES: [nH]1c(c(c2cc(ccc12)[N+](=O)[O-])c1cc(c(cc1)Cl)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1c1ccc(c(c1)[N+](=O)[O-])Cl)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C16H10ClN3O6/c1-26-16(21)15-14(8-2-4-11(17)13(6-8)20(24)25)10-7-9(19(22)23)3-5-12(10)18-15/h2-7,18H,1H3
• InChIKey: QIZLBAZZRVXOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chloro-3-nitrophenyl)-5-nitro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-chloro-3-nitrophenyl)-5-nitro-1H-indole-2-carboxylate
• Synonyms: methyl 3-(4-chloro-3-nitrophenyl)-5-nitro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD00220069
• PubChem SID: 162071755
• PubChem CID: 2782316

CALCULATED PROPERTIES

• Acid pKa: 10.405112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1267195
• LogD (pH = 7.4): 4.126348
• Log P: 4.1267242
• Molar Refractivity: 93.6377 cm^3
• Polarizability: 36.592236 Å^3
• Polar Surface Area: 133.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true