1-pentyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 60682
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CCCCC
• Canonical SMILES: CCCCCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C13H15NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3
• InChIKey: UGVPQGQPUANQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-pentylindole-2,3-dione
• Synonyms: 1-Pentyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 4290-90-8
• MDL Number: MFCD00224228
• PubChem SID: 162026423
• PubChem CID: 1581092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5840774
• LogD (pH = 7.4): 2.5840774
• Log P: 2.5840774
• Molar Refractivity: 62.0655 cm^3
• Polarizability: 23.730286 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.68

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%