methyl 2-[(1-methyl-1H-indol-2-yl)formamido]acetate

• ChemBase ID: 222838
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-15-10-6-4-3-5-9(10)7-11(15)13(17)14-8-12(16)18-2/h3-7H,8H2,1-2H3,(H,14,17)
• InChIKey: MRIRGKVUYCQFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-methyl-1H-indol-2-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(1-methylindol-2-yl)formamido]acetate

Database IDs

• PubChem SID: 164278748
• PubChem CID: 23435401

CALCULATED PROPERTIES

• Acid pKa: 15.843214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9138787
• LogD (pH = 7.4): 0.91387874
• Log P: 0.91387874
• Molar Refractivity: 66.7475 cm^3
• Polarizability: 26.418772 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds