methyl 3-oxo-5-(2-oxo-2,3-dihydro-1H-indol-3-yl)pentanoate

• ChemBase ID: 62575
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: C1(=O)Nc2c(C1CCC(=O)CC(=O)OC)cccc2
• Canonical SMILES: COC(=O)CC(=O)CCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C14H15NO4/c1-19-13(17)8-9(16)6-7-11-10-4-2-3-5-12(10)15-14(11)18/h2-5,11H,6-8H2,1H3,(H,15,18)
• InChIKey: OUTFTDYCBDAONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-5-(2-oxo-2,3-dihydro-1H-indol-3-yl)pentanoate
• IUPAC Traditional name: methyl 3-oxo-5-(2-oxo-1,3-dihydroindol-3-yl)pentanoate
• Synonyms: 3-Oxo-5-(2-oxo-2,3-dihydro-1H-indol-3-yl)-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143133
• PubChem SID: 162028314
• PubChem CID: 46949910

CALCULATED PROPERTIES

• Acid pKa: 10.277965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7850062
• LogD (pH = 7.4): 1.784439
• Log P: 1.5516801
• Molar Refractivity: 69.6911 cm^3
• Polarizability: 26.40108 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false