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

• ChemBase ID: 223535
• Molecular Formular: C20H20ClNO3
• Molecular Mass: 357.8307
• Monoisotopic Mass: 357.11317119
• SMILES: C1(=O)Nc2c(C1Cc1cc(c(OCC(=C)C)cc1)OC)ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)CC1C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H20ClNO3/c1-12(2)11-25-18-7-4-13(9-19(18)24-3)8-16-15-6-5-14(21)10-17(15)22-20(16)23/h4-7,9-10,16H,1,8,11H2,2-3H3,(H,22,23)
• InChIKey: NNQYRGHKPCVDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279445
• PubChem CID: 49652301

CALCULATED PROPERTIES

• Acid pKa: 13.021565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4567223
• LogD (pH = 7.4): 4.4567213
• Log P: 4.4567223
• Molar Refractivity: 100.0313 cm^3
• Polarizability: 38.094635 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