3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 185620
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: C1(C(=O)N(c2c1cccc2)CCC)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: CCCN1c2ccccc2C(C1=O)(O)C1COC(CC1=O)(C)C
• InChI: InChI=1S/C18H23NO4/c1-4-9-19-14-8-6-5-7-12(14)18(22,16(19)21)13-11-23-17(2,3)10-15(13)20/h5-8,13,22H,4,9-11H2,1-3H3
• InChIKey: FYDWGAZAHTZYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propylindol-2-one

Database IDs

• PubChem SID: 164241530
• PubChem CID: 2880249

CALCULATED PROPERTIES

• Acid pKa: 11.443956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7617022
• LogD (pH = 7.4): 1.7616636
• Log P: 1.7617028
• Molar Refractivity: 85.9091 cm^3
• Polarizability: 33.557655 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds