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

• ChemBase ID: 251781
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: c1(c[nH]c2c1cccc2)C(CNC(=O)CCl)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C19H19ClN2O2/c1-24-14-8-6-13(7-9-14)16(11-22-19(23)10-20)17-12-21-18-5-3-2-4-15(17)18/h2-9,12,16,21H,10-11H2,1H3,(H,22,23)
• InChIKey: MSZWASJIPMGWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271729
• PubChem SID: 164307691
• PubChem CID: 16227016

CALCULATED PROPERTIES

• Acid pKa: 13.39183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1837335
• LogD (pH = 7.4): 3.183733
• Log P: 3.1837335
• Molar Refractivity: 95.5997 cm^3
• Polarizability: 38.0306 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%