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

• ChemBase ID: 121146
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-17-12(16)11-9(6-15)8-5-7(13)3-4-10(8)14-11/h3-6,14H,2H2,1H3
• InChIKey: JSJQTSYYPLBOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43142-76-3
• PubChem SID: 162215499
• PubChem CID: 4410568

CALCULATED PROPERTIES

• Acid pKa: 8.853905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6686723
• LogD (pH = 7.4): 2.655699
• Log P: 2.668841
• Molar Refractivity: 65.1847 cm^3
• Polarizability: 25.582905 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%