ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 119412
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C(=O)OCC)CN(C)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CN(C)C)cc(cc2)OC
• InChI: InChI=1S/C15H20N2O3/c1-5-20-15(18)14-12(9-17(2)3)11-8-10(19-4)6-7-13(11)16-14/h6-8,16H,5,9H2,1-4H3
• InChIKey: QLIOOHNAOUXZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
• Synonyms: ethyl 3-((dimethylamino)methyl)-5-methoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162107577
• PubChem CID: 907671

CALCULATED PROPERTIES

• Acid pKa: 11.176475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4952459
• LogD (pH = 7.4): 1.2788109
• Log P: 2.1360195
• Molar Refractivity: 78.8018 cm^3
• Polarizability: 31.36982 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds