6-chloro-3-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223760
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: C1(=O)Nc2c(C1Cc1c(cc(c(c1)OC)OC)OC)ccc(c2)Cl
• Canonical SMILES: COc1cc(OC)c(cc1CC1C(=O)Nc2c1ccc(c2)Cl)OC
• InChI: InChI=1S/C18H18ClNO4/c1-22-15-9-17(24-3)16(23-2)7-10(15)6-13-12-5-4-11(19)8-14(12)20-18(13)21/h4-5,7-9,13H,6H2,1-3H3,(H,20,21)
• InChIKey: TWTHSDLRDMTOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279670
• PubChem CID: 49652468

CALCULATED PROPERTIES

• Acid pKa: 12.963378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.32444
• LogD (pH = 7.4): 3.3244388
• Log P: 3.32444
• Molar Refractivity: 93.0498 cm^3
• Polarizability: 35.359505 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds