N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-chloroacetamide

• ChemBase ID: 251539
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1(c2c(cc(NC(=O)CCl)cc2)CC1)C(=O)C
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C12H13ClN2O2/c1-8(16)15-5-4-9-6-10(2-3-11(9)15)14-12(17)7-13/h2-3,6H,4-5,7H2,1H3,(H,14,17)
• InChIKey: BWBNSUNJJXLBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(1-acetyl-2,3-dihydroindol-5-yl)-2-chloroacetamide
• Synonyms: N-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06496453
• PubChem SID: 164307449
• PubChem CID: 4736937

CALCULATED PROPERTIES

• Acid pKa: 13.52107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88996494
• LogD (pH = 7.4): 0.88996464
• Log P: 0.88996494
• Molar Refractivity: 66.9627 cm^3
• Polarizability: 24.906254 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%