ethyl 5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 301868
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: CCOC(=O)c1cc2cc(c(cc2[nH]1)OC)OC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H15NO4/c1-4-18-13(15)10-5-8-6-11(16-2)12(17-3)7-9(8)14-10/h5-7,14H,4H2,1-3H3
• InChIKey: RBUSDPZPBBBAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5,6-dimethoxy-1H-indole-2-carboxylate
• Synonyms: 5,6-Dimethoxyindole-2-carboxylic acid ethyl ester; Ethyl 5,6-dimethoxyindole-2-carboxylate; 5,6-二甲氧基吲哚-2-甲酸乙酯

Database IDs

• CAS Number: 16382-18-6
• EC Number: 240-430-8
• MDL Number: MFCD00015457
• Beilstein Number: 211948

CALCULATED PROPERTIES

• Acid pKa: 11.577641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.036951
• LogD (pH = 7.4): 2.036926
• Log P: 2.0369513
• Molar Refractivity: 66.7223 cm^3
• Polarizability: 26.836147 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%