1-(5-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 10242
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2c(CC1)cc(cc2)N)C(=O)C
• Canonical SMILES: Nc1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-3,6H,4-5,11H2,1H3
• InChIKey: WSDUFDGEYKOQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-5-amino-2,3-dihydro-1H-indole; 1-(5-Amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-Acetyl-5-aminoindoline; 1-Acetyl-5-amino-2,3-dihydro-(1H)-indole; 1-acetylindolin-5-amine

Database IDs

• CAS Number: 4993-96-8
• MDL Number: MFCD00087208
• PubChem SID: 160973549
• PubChem CID: 292507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2760935
• LogD (pH = 7.4): 0.28585884
• Log P: 0.2859848
• Molar Refractivity: 52.0469 cm^3
• Polarizability: 19.29576 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C; 181-184°C
• Hydrophobicity(logP): 0.135

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%