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

• ChemBase ID: 813049
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: c1(c(c2cc(ccc2[nH]1)[N+](=O)[O-])C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O5/c1-2-19-12(16)11-9(6-15)8-5-7(14(17)18)3-4-10(8)13-11/h3-6,13H,2H2,1H3
• InChIKey: ZCYQFJANDPSILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formyl-5-nitro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-formyl-5-nitro-1H-indole-2-carboxylate
• Synonyms: 3-FORMYL-5-NITRO-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 22120-89-4

CALCULATED PROPERTIES

• Acid pKa: 7.9761286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0035095
• LogD (pH = 7.4): 1.9164566
• Log P: 2.0047803
• Molar Refractivity: 66.7004 cm^3
• Polarizability: 25.622284 Å^3
• Polar Surface Area: 102.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%