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

• ChemBase ID: 71113
• Molecular Formular: C17H15ClN2O4
• Molecular Mass: 346.765
• Monoisotopic Mass: 346.07203465
• SMILES: N1C(=O)/C(=N\c2cc(c(c(c2)OC)OC)OC)/c2cc(ccc12)Cl
• Canonical SMILES: COc1cc(/N=C/2\C(=O)Nc3c2cc(Cl)cc3)cc(c1OC)OC
• InChI: InChI=1S/C17H15ClN2O4/c1-22-13-7-10(8-14(23-2)16(13)24-3)19-15-11-6-9(18)4-5-12(11)20-17(15)21/h4-8H,1-3H3,(H,19,20,21)
• InChIKey: AUUUDDAOJPTHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-5-chloro-3-[(3,4,5-trimethoxyphenyl)imino]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-5-chloro-3-[(3,4,5-trimethoxyphenyl)imino]-1H-indol-2-one
• Synonyms: 5-Chloro-3-(3,4,5-trimethoxy-phenylimino)-1,3-dihydro-indol-2-one

Database IDs

• PubChem SID: 162103569
• PubChem CID: 71299866

CALCULATED PROPERTIES

• Acid pKa: 10.038518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.244321
• LogD (pH = 7.4): 3.2433856
• Log P: 3.244333
• Molar Refractivity: 93.415 cm^3
• Polarizability: 34.238216 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false