1-(6-amino-2,3-dihydro-1H-indol-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 118414
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)C(C)(C)C)c2cc(N)ccc2CC1
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C13H18N2O/c1-13(2,3)12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-5,8H,6-7,14H2,1-3H3
• InChIKey: JNEVETWNWHUFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2,3-dihydro-1H-indol-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(6-amino-2,3-dihydroindol-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2,2-dimethylpropanoyl)indolin-6-amine

Database IDs

• MDL Number: MFCD10016476
• PubChem SID: 162089787
• PubChem CID: 28418656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0737696
• LogD (pH = 7.4): 2.0853713
• Log P: 2.0855212
• Molar Refractivity: 65.7493 cm^3
• Polarizability: 24.823513 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.866

Product Information

• Purity: 95+%