2-{1-[(diethylcarbamoyl)methyl]-1H-indol-3-yl}-2-oxoacetyl chloride

• ChemBase ID: 115690
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: c1(cn(c2c1cccc2)CC(=O)N(CC)CC)C(=O)C(=O)Cl
• Canonical SMILES: CCN(C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)Cl)CC
• InChI: InChI=1S/C16H17ClN2O3/c1-3-18(4-2)14(20)10-19-9-12(15(21)16(17)22)11-7-5-6-8-13(11)19/h5-9H,3-4,10H2,1-2H3
• InChIKey: OVSAUCAHZQNGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(diethylcarbamoyl)methyl]-1H-indol-3-yl}-2-oxoacetyl chloride
• IUPAC Traditional name: 2-{1-[(diethylcarbamoyl)methyl]indol-3-yl}-2-oxoacetyl chloride
• Synonyms: {1-[2-(diethylamino)-2-oxoethyl]-1H-indol-3-yl}(oxo)acetyl chloride

Database IDs

• MDL Number: MFCD16652910
• PubChem SID: 162100457
• PubChem CID: 33678133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.178264
• LogD (pH = 7.4): 2.178264
• Log P: 2.178264
• Molar Refractivity: 85.2948 cm^3
• Polarizability: 33.468693 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.8

Product Information

• Purity: 95+%