methyl 2-[2-(7-methoxy-1H-indol-1-yl)acetamido]acetate

• ChemBase ID: 222036
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(ccc2c1c(OC)ccc2)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)Cn1ccc2c1c(OC)ccc2
• InChI: InChI=1S/C14H16N2O4/c1-19-11-5-3-4-10-6-7-16(14(10)11)9-12(17)15-8-13(18)20-2/h3-7H,8-9H2,1-2H3,(H,15,17)
• InChIKey: NIOCDLABMYPOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(7-methoxy-1H-indol-1-yl)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(7-methoxyindol-1-yl)acetamido]acetate

Database IDs

• PubChem SID: 164277946
• PubChem CID: 39377577

CALCULATED PROPERTIES

• Acid pKa: 12.402362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6566067
• LogD (pH = 7.4): 0.6566029
• Log P: 0.65660673
• Molar Refractivity: 72.1616 cm^3
• Polarizability: 29.236643 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds