5-bromo-1-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-indole-2,3-dione hydrochloride

• ChemBase ID: 267756
• Molecular Formular: C12H14BrClN2O2
• Molecular Mass: 333.60876
• Monoisotopic Mass: 331.99271738
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CCN(C)C.Cl
• Canonical SMILES: CN(CCN1c2ccc(cc2C(=O)C1=O)Br)C.Cl
• InChI: InChI=1S/C12H13BrN2O2.ClH/c1-14(2)5-6-15-10-4-3-8(13)7-9(10)11(16)12(15)17;/h3-4,7H,5-6H2,1-2H3;1H
• InChIKey: OVOKJBLOFZQIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-indole-2,3-dione hydrochloride
• IUPAC Traditional name: 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione hydrochloride
• Synonyms: 5-bromo-1-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-indole-2,3-dione hydrochloride

Database IDs

• MDL Number: MFCD16547638
• PubChem SID: 164323666
• PubChem CID: 47003109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29380953
• LogD (pH = 7.4): 1.3010107
• Log P: 1.6030067
• Molar Refractivity: 69.2328 cm^3
• Polarizability: 26.257128 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%