methyl 3-(1-acetyl-1H-indol-3-yl)-2-oxopropanoate

• ChemBase ID: 181845
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1(cc(c2c1cccc2)CC(=O)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)C(=O)Cc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C14H13NO4/c1-9(16)15-8-10(7-13(17)14(18)19-2)11-5-3-4-6-12(11)15/h3-6,8H,7H2,1-2H3
• InChIKey: UEMYALWJHGUUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-acetyl-1H-indol-3-yl)-2-oxopropanoate
• IUPAC Traditional name: methyl 3-(1-acetylindol-3-yl)-2-oxopropanoate

Database IDs

• PubChem SID: 164237755
• PubChem CID: 3802918

CALCULATED PROPERTIES

• Acid pKa: 11.173876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6980114
• LogD (pH = 7.4): 1.6979393
• Log P: 1.6980122
• Molar Refractivity: 67.8375 cm^3
• Polarizability: 27.47072 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds