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

• ChemBase ID: 156434
• Molecular Formular: C30H50N2O
• Molecular Mass: 454.7308
• Monoisotopic Mass: 454.39231423
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-27-32-26-24-28-21-19-20-22-29(28)32/h19-22,24,26H,2-18,23,25,27H2,1H3,(H,31,33)
• InChIKey: NBCVECUGDUAJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]icosanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]icosanamide
• Synonyms: AAT; N-Arachidoyltryptamine; N-Eicosanoyltryptamine; N-[2-(3-Indolyl)ethyl]eicosanamide; Eicosanoic acid tryptamide; N-[2-(3-吲哚基)乙基]二十酰; N-二十烷酰色胺; N-花生酰色胺; 二十烷酸色酰胺

Database IDs

• CAS Number: 152766-92-2
• MDL Number: MFCD08276994
• PubChem SID: 24858063; 162250572
• PubChem CID: 16211905

CALCULATED PROPERTIES

• Acid pKa: 16.220032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 9.575749
• LogD (pH = 7.4): 9.575749
• Log P: 9.575749
• Molar Refractivity: 142.2787 cm^3
• Polarizability: 57.377823 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

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: puriss. p.a.; standard for HPLC
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H50N2O