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

• ChemBase ID: 123262
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(C(=O)C(c2c1ccc(c2)Cl)N)CC
• Canonical SMILES: CCN1c2ccc(cc2C(C1=O)N)Cl
• InChI: InChI=1S/C10H11ClN2O/c1-2-13-8-4-3-6(11)5-7(8)9(12)10(13)14/h3-5,9H,2,12H2,1H3
• InChIKey: UOMGZDJNURBAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217615
• PubChem CID: 42648495

CALCULATED PROPERTIES

• Acid pKa: 14.1002865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7891328
• LogD (pH = 7.4): 0.77997375
• Log P: 1.0749286
• Molar Refractivity: 55.2499 cm^3
• Polarizability: 21.555016 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true