2-[3-(2-aminoethyl)-6-chloro-1H-indol-1-yl]acetamide

• ChemBase ID: 277615
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: n1(c2c(c(c1)CCN)ccc(c2)Cl)CC(=O)N
• Canonical SMILES: NCCc1cn(c2c1ccc(c2)Cl)CC(=O)N
• InChI: InChI=1S/C12H14ClN3O/c13-9-1-2-10-8(3-4-14)6-16(7-12(15)17)11(10)5-9/h1-2,5-6H,3-4,7,14H2,(H2,15,17)
• InChIKey: AEJNMXLOSJCAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-aminoethyl)-6-chloro-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-(2-aminoethyl)-6-chloroindol-1-yl]acetamide
• Synonyms: 2-[3-(2-aminoethyl)-6-chloro-1H-indol-1-yl]acetamide

Database IDs

• MDL Number: MFCD19686489
• PubChem SID: 164333525
• PubChem CID: 54594695

CALCULATED PROPERTIES

• Acid pKa: 15.394566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0210774
• LogD (pH = 7.4): -1.2668281
• Log P: 0.9851989
• Molar Refractivity: 67.9812 cm^3
• Polarizability: 27.413183 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.293

Product Information

• Purity: 95%