5-bromo-1-(3-methoxypropyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 267019
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)CCCOC
• Canonical SMILES: COCCCN1c2ccc(cc2C(=O)C1=O)Br
• InChI: InChI=1S/C12H12BrNO3/c1-17-6-2-5-14-10-4-3-8(13)7-9(10)11(15)12(14)16/h3-4,7H,2,5-6H2,1H3
• InChIKey: KDGLHUWDDSPVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(3-methoxypropyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-(3-methoxypropyl)indole-2,3-dione
• Synonyms: 5-bromo-1-(3-methoxypropyl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD12876302
• PubChem SID: 164322929
• PubChem CID: 47002905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5973465
• LogD (pH = 7.4): 1.5973465
• Log P: 1.5973465
• Molar Refractivity: 67.1226 cm^3
• Polarizability: 25.494633 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%