1-(2-ethoxyethyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 229039
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CCOCC
• Canonical SMILES: CCOCCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C12H13NO3/c1-2-16-8-7-13-10-6-4-3-5-9(10)11(14)12(13)15/h3-6H,2,7-8H2,1H3
• InChIKey: BBJJSGDVMAOQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-(2-ethoxyethyl)indole-2,3-dione
• Synonyms: 1-(2-ethoxyethyl)-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00469859
• PubChem SID: 164284949
• PubChem CID: 2434822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.125442
• LogD (pH = 7.4): 1.125442
• Log P: 1.125442
• Molar Refractivity: 59.383 cm^3
• Polarizability: 22.600565 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%