N-[2-(5-amino-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 159794
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)C)N
• Canonical SMILES: CC(=O)NCCc1c[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C12H15N3O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5,13H2,1H3,(H,14,16)
• InChIKey: SHBKRHCDWOOOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(5-amino-1H-indol-3-yl)ethyl]acetamide
• Synonyms: N-[2-(5-Amino-1H-indol-3-yl)ethyl]acetamide; 5-Amino-N-acetyltryptamine

Database IDs

• CAS Number: 393835-65-9
• PubChem SID: 162253929
• PubChem CID: 22722278

CALCULATED PROPERTIES

• Acid pKa: 16.172445
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.47024474
• LogD (pH = 7.4): 0.4762806
• Log P: 0.4763581
• Molar Refractivity: 64.5171 cm^3
• Polarizability: 25.251625 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Foam
• Melting Point: >40°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere