3-hydroxy-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 311484
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(C(=O)N(c2c1cccc2)CCC)(CC(=O)C)O
• Canonical SMILES: CCCN1c2ccccc2C(C1=O)(O)CC(=O)C
• InChI: InChI=1S/C14H17NO3/c1-3-8-15-12-7-5-4-6-11(12)14(18,13(15)17)9-10(2)16/h4-7,18H,3,8-9H2,1-2H3
• InChIKey: OOANHZQZDVVMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(2-oxopropyl)-1-propyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-hydroxy-3-(2-oxopropyl)-1-propylindol-2-one
• Synonyms: 3-hydroxy-3-(2-oxopropyl)-1-propyl-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 107864-79-9
• MDL Number: MFCD01817193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2208674
• LogD (pH = 7.4): 1.2208457
• Log P: 1.2208676
• Molar Refractivity: 67.6114 cm^3
• Polarizability: 26.219635 Å^3
• Polar Surface Area: 57.61 Å^2