6-chloro-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223719
• Molecular Formular: C18H16ClNO4
• Molecular Mass: 345.77694
• Monoisotopic Mass: 345.07678568
• SMILES: C1(=O)Nc2c(C1Cc1cc3c(c(c1)OC)OCCO3)ccc(c2)Cl
• Canonical SMILES: COc1cc(CC2C(=O)Nc3c2ccc(c3)Cl)cc2c1OCCO2
• InChI: InChI=1S/C18H16ClNO4/c1-22-15-7-10(8-16-17(15)24-5-4-23-16)6-13-12-3-2-11(19)9-14(12)20-18(13)21/h2-3,7-9,13H,4-6H2,1H3,(H,20,21)
• InChIKey: CELYQBYVUSRCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-chloro-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279629
• PubChem CID: 49652439

CALCULATED PROPERTIES

• Acid pKa: 13.007842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.152915
• LogD (pH = 7.4): 3.152914
• Log P: 3.152915
• Molar Refractivity: 91.0808 cm^3
• Polarizability: 34.64332 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds