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

• ChemBase ID: 175183
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)NCCc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O3/c1-8(16)13-5-4-9-7-14-12-3-2-10(15(17)18)6-11(9)12/h2-3,6-7,14H,4-5H2,1H3,(H,13,16)
• InChIKey: PKDUVHDAPLRJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96735-08-9
• PubChem SID: 164231093
• PubChem CID: 906605

CALCULATED PROPERTIES

• Acid pKa: 14.858913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2452681
• LogD (pH = 7.4): 1.2452682
• Log P: 1.2452682
• Molar Refractivity: 67.1414 cm^3
• Polarizability: 25.967503 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 223-224°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds