1-(7-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 10240
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2c(CC1)cccc2N)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1c(N)ccc2
• InChI: InChI=1S/C10H12N2O/c1-7(13)12-6-5-8-3-2-4-9(11)10(8)12/h2-4H,5-6,11H2,1H3
• InChIKey: ZFSYJCQFOKJSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-amino-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-7-amino-2,3-dihydro-1H-indole; 1-(7-Amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-Acetyl-7-aminoindoline; 1-Acetyl-7-amino-2,3-dihydro-(1H)-indole; 1-(7-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one

Database IDs

• CAS Number: 51501-31-6
• MDL Number: MFCD00203537
• PubChem SID: 160973547
• PubChem CID: 2735232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2835905
• LogD (pH = 7.4): 0.28595456
• Log P: 0.2859848
• Molar Refractivity: 52.0469 cm^3
• Polarizability: 19.297506 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C; 158 - 160°C
• Hydrophobicity(logP): 0.135

Safety Information

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

Product Information

• Purity: 95%