3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223979
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C1(=O)Nc2c(C1Cc1cc(c(OCC(=C)C)cc1)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H21NO3/c1-13(2)12-24-18-9-8-14(11-19(18)23-3)10-16-15-6-4-5-7-17(15)21-20(16)22/h4-9,11,16H,1,10,12H2,2-3H3,(H,21,22)
• InChIKey: ULZRJSJDSSHRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279889
• PubChem CID: 49652638

CALCULATED PROPERTIES

• Acid pKa: 13.252448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8526776
• LogD (pH = 7.4): 3.852677
• Log P: 3.8526776
• Molar Refractivity: 95.2265 cm^3
• Polarizability: 36.230858 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds