3-amino-1-(3-methylbutyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 120050
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)C(c2c1cccc2)N)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C(C1=O)N)C
• InChI: InChI=1S/C13H18N2O/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(14)13(15)16/h3-6,9,12H,7-8,14H2,1-2H3
• InChIKey: HVKCLARFLHOYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-methylbutyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1-(3-methylbutyl)-3H-indol-2-one
• Synonyms: 3-amino-1-isopentylindolin-2-one

Database IDs

• PubChem SID: 162214403
• PubChem CID: 43254971

CALCULATED PROPERTIES

• Acid pKa: 14.409748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23859042
• LogD (pH = 7.4): 1.3729786
• Log P: 1.7249941
• Molar Refractivity: 64.1187 cm^3
• Polarizability: 25.211138 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true