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

• ChemBase ID: 123265
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(c2c1cccc2)N)CCC
• Canonical SMILES: CCCN1c2ccccc2C(C1=O)N
• InChI: InChI=1S/C11H14N2O/c1-2-7-13-9-6-4-3-5-8(9)10(12)11(13)14/h3-6,10H,2,7,12H2,1H3
• InChIKey: WPQIYZPDDXOIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217618
• PubChem CID: 42648498

CALCULATED PROPERTIES

• Acid pKa: 14.409792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97018456
• LogD (pH = 7.4): 0.64138687
• Log P: 0.99340636
• Molar Refractivity: 54.9691 cm^3
• Polarizability: 21.523235 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true