ethyl 7-nitro-1H-indole-2-carboxylate

• ChemBase ID: 10106
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: [nH]1c(cc2c1c(ccc2)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O4/c1-2-17-11(14)8-6-7-4-3-5-9(13(15)16)10(7)12-8/h3-6,12H,2H2,1H3
• InChIKey: GTZAIVBXGPLYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-nitro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 7-nitro-1H-indole-2-carboxylate
• Synonyms: Ethyl 7-nitroindole-2-carboxylate

Database IDs

• CAS Number: 6960-46-9
• MDL Number: MFCD00216475
• PubChem SID: 160973413
• PubChem CID: 250407

CALCULATED PROPERTIES

• Acid pKa: 9.658544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2922516
• LogD (pH = 7.4): 2.2901833
• Log P: 2.292278
• Molar Refractivity: 61.1206 cm^3
• Polarizability: 23.69156 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false