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

• ChemBase ID: 223531
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: C\1(=C/c2cc(c(OCC(=C)C)cc2)OC)/C(=O)Nc2c1cccc2
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)/C=C/1\C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H19NO3/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/h4-11H,1,12H2,2-3H3,(H,21,22)/b16-10-
• InChIKey: DCVFIOFLUCTDBA-YBEGLDIGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279441
• PubChem CID: 49652298

CALCULATED PROPERTIES

• Acid pKa: 11.3128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.924498
• LogD (pH = 7.4): 3.9244483
• Log P: 3.9244988
• Molar Refractivity: 96.1024 cm^3
• Polarizability: 36.134136 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds