ethyl 5-nitro-3-phenyl-1H-indole-2-carboxylate

• ChemBase ID: 110470
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: CCOC(=O)c1c(c2ccccc2)c2c([nH]1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C17H14N2O4/c1-2-23-17(20)16-15(11-6-4-3-5-7-11)13-10-12(19(21)22)8-9-14(13)18-16/h3-10,18H,2H2,1H3
• InChIKey: RWWDKSRRVDTYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-nitro-3-phenyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-nitro-3-phenyl-1H-indole-2-carboxylate
• Synonyms: ETHYL 5-NITRO-3-PHENYLINDOLE-2-CARBOXYLATE

Database IDs

• PubChem SID: 162106425
• PubChem CID: 741309

CALCULATED PROPERTIES

• Acid pKa: 10.50944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9394996
• LogD (pH = 7.4): 3.9392073
• Log P: 3.9395034
• Molar Refractivity: 86.2568 cm^3
• Polarizability: 34.623196 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true