3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223344
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: C1(=O)Nc2c(C1Cc1cc3c(OCCO3)cc1)cccc2
• Canonical SMILES: O=C1Nc2c(C1Cc1ccc3c(c1)OCCO3)cccc2
• InChI: InChI=1S/C17H15NO3/c19-17-13(12-3-1-2-4-14(12)18-17)9-11-5-6-15-16(10-11)21-8-7-20-15/h1-6,10,13H,7-9H2,(H,18,19)
• InChIKey: KGBOKDIBSUDWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164279254
• PubChem CID: 49652152

CALCULATED PROPERTIES

• Polarizability: 30.21619 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.252413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7065415
• LogD (pH = 7.4): 2.706541
• Log P: 2.7065415
• Molar Refractivity: 79.8128 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds