3-amino-5-bromo-1-ethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 123264
• Molecular Formular: C10H11BrN2O
• Molecular Mass: 255.11114
• Monoisotopic Mass: 254.00547498
• SMILES: N1(C(=O)C(c2c1ccc(c2)Br)N)CC
• Canonical SMILES: CCN1c2ccc(cc2C(C1=O)N)Br
• InChI: InChI=1S/C10H11BrN2O/c1-2-13-8-4-3-6(11)5-7(8)9(12)10(13)14/h3-5,9H,2,12H2,1H3
• InChIKey: REBQQJVPHFRTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1-ethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-5-bromo-1-ethyl-3H-indol-2-one
• Synonyms: 3-amino-5-bromo-1-ethylindolin-2-one

Database IDs

• PubChem SID: 162217617
• PubChem CID: 42648497

CALCULATED PROPERTIES

• Acid pKa: 14.175388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64833045
• LogD (pH = 7.4): 0.931674
• Log P: 1.2396365
• Molar Refractivity: 58.0679 cm^3
• Polarizability: 22.485466 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true