2-chloro-N-[2-(1H-indol-3-yl)-2-phenylethyl]acetamide

• ChemBase ID: 260520
• Molecular Formular: C18H17ClN2O
• Molecular Mass: 312.79338
• Monoisotopic Mass: 312.10294085
• SMILES: c1(c[nH]c2c1cccc2)C(CNC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NCC(c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C18H17ClN2O/c19-10-18(22)21-11-15(13-6-2-1-3-7-13)16-12-20-17-9-5-4-8-14(16)17/h1-9,12,15,20H,10-11H2,(H,21,22)
• InChIKey: XDOHVAFWTGPZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838621
• PubChem SID: 164316430
• PubChem CID: 54592449

CALCULATED PROPERTIES

• Acid pKa: 13.573676
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3414047
• LogD (pH = 7.4): 3.3414044
• Log P: 3.3414047
• Molar Refractivity: 89.1365 cm^3
• Polarizability: 35.528194 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%