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

• ChemBase ID: 223614
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: C1(=O)Nc2c(C1Cc1c(c(c(cc1)OC)OC)OC)ccc(c2)Cl
• Canonical SMILES: COc1c(ccc(c1OC)OC)CC1C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C18H18ClNO4/c1-22-15-7-4-10(16(23-2)17(15)24-3)8-13-12-6-5-11(19)9-14(12)20-18(13)21/h4-7,9,13H,8H2,1-3H3,(H,20,21)
• InChIKey: PKBSMXJHEBINIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279524
• PubChem CID: 49652362

CALCULATED PROPERTIES

• Acid pKa: 12.968098
• 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: 35.36185 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