3-amino-1-benzyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 123574
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N1(C(=O)C(c2c1cccc2)N)Cc1ccccc1
• Canonical SMILES: O=C1C(N)c2c(N1Cc1ccccc1)cccc2
• InChI: InChI=1S/C15H14N2O/c16-14-12-8-4-5-9-13(12)17(15(14)18)10-11-6-2-1-3-7-11/h1-9,14H,10,16H2
• InChIKey: VOAOYMFECOMDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1-benzyl-3H-indol-2-one
• Synonyms: 3-amino-1-benzylindolin-2-one

Database IDs

• PubChem SID: 162217927
• PubChem CID: 16244278

CALCULATED PROPERTIES

• Acid pKa: 14.398181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.122934155
• LogD (pH = 7.4): 1.4878187
• Log P: 1.8385491
• Molar Refractivity: 70.3091 cm^3
• Polarizability: 27.448378 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true