2-(6-amino-2,3-dihydro-1H-indol-1-yl)-N-methylacetamide

• ChemBase ID: 273288
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(c2cc(N)ccc2CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCc2c1cc(N)cc2
• InChI: InChI=1S/C11H15N3O/c1-13-11(15)7-14-5-4-8-2-3-9(12)6-10(8)14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
• InChIKey: LEEPGHDYXQMSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-2,3-dihydro-1H-indol-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(6-amino-2,3-dihydroindol-1-yl)-N-methylacetamide
• Synonyms: 2-(6-amino-2,3-dihydro-1H-indol-1-yl)-N-methylacetamide

Database IDs

• MDL Number: MFCD11137672
• PubChem SID: 164329198
• PubChem CID: 28418979

CALCULATED PROPERTIES

• Acid pKa: 16.000883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05422587
• LogD (pH = 7.4): 0.18501477
• Log P: 0.18696898
• Molar Refractivity: 61.3001 cm^3
• Polarizability: 22.217075 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%