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

• ChemBase ID: 122308
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)OC)CN(C)C
• Canonical SMILES: COC(=O)c1[nH]c2c(c1CN(C)C)cc(cc2)C
• InChI: InChI=1S/C14H18N2O2/c1-9-5-6-12-10(7-9)11(8-16(2)3)13(15-12)14(17)18-4/h5-7,15H,8H2,1-4H3
• InChIKey: YFKNTUGOXWYJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216661
• PubChem CID: 905571

CALCULATED PROPERTIES

• Acid pKa: 11.115627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23637106
• LogD (pH = 7.4): 1.5368141
• Log P: 2.450304
• Molar Refractivity: 72.6312 cm^3
• Polarizability: 28.789667 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds