ethyl 4,6-dichloro-3-formyl-1H-indole-2-carboxylate

• ChemBase ID: 84839
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: [nH]1c(c(c2c1cc(cc2Cl)Cl)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3
• InChIKey: NFILHPVBZNKVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-3-formyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-3-formyl-1H-indole-2-carboxylate
• Synonyms: ethyl 4,6-dichloro-3-formyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 153435-96-2
• MDL Number: MFCD02090087
• PubChem SID: 162071955
• PubChem CID: 2794948

CALCULATED PROPERTIES

• Acid pKa: 8.383699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2723877
• LogD (pH = 7.4): 3.2354758
• Log P: 3.2728856
• Molar Refractivity: 69.9895 cm^3
• Polarizability: 27.51294 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-217°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%; 98%