N-[2-(1H-indol-1-yl)ethyl]docosanamide

• ChemBase ID: 157306
• Molecular Formular: C32H54N2O
• Molecular Mass: 482.78396
• Monoisotopic Mass: 482.42361436
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-29-34-28-26-30-23-21-22-24-31(30)34/h21-24,26,28H,2-20,25,27,29H2,1H3,(H,33,35)
• InChIKey: DQCSUFSUVJDOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]docosanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]docosanamide
• Synonyms: BAT; N-[2-(3-Indolyl)ethyl]docosanamide; N-Docosanoyltryptamine; Behenic acid tryptamide; Docosanoic acid tryptamide; N-[2-(3-吲哚基)乙基]二十二酰胺; N-二十二烷酰基色胺; 山俞酸色酰胺; 二十二烷酸色酰胺

Database IDs

• CAS Number: 7367-79-5
• MDL Number: MFCD06411696
• PubChem SID: 24847438; 162251443
• PubChem CID: 16211231

CALCULATED PROPERTIES

• Acid pKa: 16.220032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 10.464887
• LogD (pH = 7.4): 10.464887
• Log P: 10.464888
• Molar Refractivity: 151.4807 cm^3
• Polarizability: 61.07174 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116-120 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: analytical standard, for food analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C32H54N2O