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

• ChemBase ID: 63341
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c12c(N(C(=O)C)CC1(C)C)cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)N(CC2(C)C)C(=O)C
• InChI: InChI=1S/C12H16N2O/c1-8(15)14-7-12(2,3)10-5-4-9(13)6-11(10)14/h4-6H,7,13H2,1-3H3
• InChIKey: FDFKETITWKJRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-amino-3,3-dimethyl-2H-indol-1-yl)ethanone
• Synonyms: 1-(6-Amino-3,3-dimethylindolin-1-yl)ethanone; 1-Acetyl-6-amino-2,3-dihydro-3,3-dimethyl-1H-indole; 1-(6-Amino-2,3-dihydro-3,3-dimethyl-1H-indol-1-yl)ethan-1-one; 1-Acetyl-6-amino-3,3-dimethylindoline

Database IDs

• CAS Number: 453562-71-5
• MDL Number: MFCD07636699
• PubChem SID: 162029080
• PubChem CID: 21865176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0179672
• LogD (pH = 7.4): 1.0288184
• Log P: 1.0289584
• Molar Refractivity: 60.9166 cm^3
• Polarizability: 22.979784 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%