2-chloro-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 16548
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: c12c([nH]c(c2C)C)ccc(c1)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C13H15ClN2O/c1-8-9(2)16-12-4-3-10(5-11(8)12)7-15-13(17)6-14/h3-5,16H,6-7H2,1-2H3,(H,15,17)
• InChIKey: JRPYPXCMFHYFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
• Synonyms: 2-Chloro-N-(2,3-dimethyl-1H-indol-5-ylmethyl)-acetamide

Database IDs

• MDL Number: MFCD00434367
• PubChem SID: 160979855
• PubChem CID: 3142519

CALCULATED PROPERTIES

• Acid pKa: 13.427542
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2669494
• LogD (pH = 7.4): 2.266949
• Log P: 2.2669494
• Molar Refractivity: 70.0058 cm^3
• Polarizability: 27.59901 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false