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

• ChemBase ID: 223853
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C1(=O)Nc2c(C1Cc1c(c(c(cc1)OC)OC)OC)cccc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H19NO4/c1-21-15-9-8-11(16(22-2)17(15)23-3)10-13-12-6-4-5-7-14(12)19-18(13)20/h4-9,13H,10H2,1-3H3,(H,19,20)
• InChIKey: USDOFAWAMJYJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279763
• PubChem CID: 49652541

CALCULATED PROPERTIES

• Acid pKa: 13.189026
• 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: 33.46899 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