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

• ChemBase ID: 223682
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C1(=O)Nc2c(C1Cc1cc(c(c(c1)OC)OC)OC)cccc2
• Canonical SMILES: COc1cc(CC2C(=O)Nc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C18H19NO4/c1-21-15-9-11(10-16(22-2)17(15)23-3)8-13-12-6-4-5-7-14(12)19-18(13)20/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)
• InChIKey: ZSPANAZOUDYVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279592
• PubChem CID: 49652410

CALCULATED PROPERTIES

• Acid pKa: 13.237048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7203953
• LogD (pH = 7.4): 2.7203946
• Log P: 2.7203953
• Molar Refractivity: 88.245 cm^3
• Polarizability: 33.468864 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