ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate

• ChemBase ID: 54750
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(c(n(c2c1cc(OC(=O)C)cc2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(cc2)OC(=O)C)C
• InChI: InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3
• InChIKey: AEWNSBCPMQKSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(acetyloxy)-1,2-dimethylindole-3-carboxylate
• Synonyms: Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate; ethyl 5-acetoxy-1,2-dimethyl-1H-indole-3-carboxylate

Database IDs

• CAS Number: 40945-79-7
• MDL Number: MFCD00168239
• PubChem SID: 162059513
• PubChem CID: 181679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4627912
• LogD (pH = 7.4): 2.4627912
• Log P: 2.4627912
• Molar Refractivity: 75.0972 cm^3
• Polarizability: 29.750435 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false