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

• ChemBase ID: 92078
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: [nH]1c2c(cccc2)c(c1)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13ClN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)
• InChIKey: VUOXPQXFKCXXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide
• Synonyms: 3-(Chloroacetamidoethyl)-1H-indole; 3-{2-[(Chloroacetyl)amino]ethyl}-1H-indole; 2-Chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide 98%; N-(2-(1H-indol-3-yl)ethyl)-2-chloroacetamide; 2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide

Database IDs

• CAS Number: 52191-26-1
• MDL Number: MFCD00120131
• PubChem SID: 162078776
• PubChem CID: 582669

CALCULATED PROPERTIES

• Acid pKa: 13.510833
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8426279
• LogD (pH = 7.4): 1.8426275
• Log P: 1.8426279
• Molar Refractivity: 64.5699 cm^3
• Polarizability: 25.917105 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.622

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds