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

• ChemBase ID: 267399
• Molecular Formular: C14H18BrClN2O2
• Molecular Mass: 361.66192
• Monoisotopic Mass: 360.02401751
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CCN(CC)CC.Cl
• Canonical SMILES: CCN(CCN1c2ccc(cc2C(=O)C1=O)Br)CC.Cl
• InChI: InChI=1S/C14H17BrN2O2.ClH/c1-3-16(4-2)7-8-17-12-6-5-10(15)9-11(12)13(18)14(17)19;/h5-6,9H,3-4,7-8H2,1-2H3;1H
• InChIKey: HOJYYKTUMKKIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547567
• PubChem SID: 164323309
• PubChem CID: 47003012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10231291
• LogD (pH = 7.4): 1.6555552
• Log P: 2.3166227
• Molar Refractivity: 78.73 cm^3
• Polarizability: 29.895433 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.993

Product Information

• Purity: 95%