ethyl 5-ethoxy-1H-indole-2-carboxylate

• ChemBase ID: 54882
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: [nH]1c(cc2cc(ccc12)OCC)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)cc([nH]2)C(=O)OCC
• InChI: InChI=1S/C13H15NO3/c1-3-16-10-5-6-11-9(7-10)8-12(14-11)13(15)17-4-2/h5-8,14H,3-4H2,1-2H3
• InChIKey: IMFWDOPIAXKRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-ethoxy-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-ethoxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 16382-17-5
• MDL Number: MFCD03783503
• PubChem SID: 162059645
• PubChem CID: 2742911

CALCULATED PROPERTIES

• Acid pKa: 11.576584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5514302
• LogD (pH = 7.4): 2.5514052
• Log P: 2.5514305
• Molar Refractivity: 65.0077 cm^3
• Polarizability: 26.160242 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%