ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate

• ChemBase ID: 120594
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C13H15NO3/c1-4-17-13(15)12-8(2)10-7-9(16-3)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3
• InChIKey: MZBGNUFRAXDPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate
• Synonyms: ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162214947
• PubChem CID: 604590

CALCULATED PROPERTIES

• Acid pKa: 12.758733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.708044
• LogD (pH = 7.4): 2.7080424
• Log P: 2.708044
• Molar Refractivity: 65.3003 cm^3
• Polarizability: 26.082453 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true