2-chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 234113
• Molecular Formular: C18H15Cl3N2O
• Molecular Mass: 381.6835
• Monoisotopic Mass: 380.02499615
• SMILES: c1(c[nH]c2c1cccc2)C(c1c(cc(cc1)Cl)Cl)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(c1c[nH]c2c1cccc2)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H15Cl3N2O/c19-8-18(24)23-10-14(12-6-5-11(20)7-16(12)21)15-9-22-17-4-2-1-3-13(15)17/h1-7,9,14,22H,8,10H2,(H,23,24)
• InChIKey: ITGIDOWHENJHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD05263735
• PubChem SID: 164290023
• PubChem CID: 5013890

CALCULATED PROPERTIES

• Acid pKa: 12.104469
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.549494
• LogD (pH = 7.4): 4.5494866
• Log P: 4.549494
• Molar Refractivity: 98.7461 cm^3
• Polarizability: 39.24967 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 4.486

Product Information

• Purity: 95%