N-[2-(1H-indol-3-yl)ethyl]octadecanamide

• ChemBase ID: 156432
• Molecular Formular: C28H46N2O
• Molecular Mass: 426.67764
• Monoisotopic Mass: 426.3610141
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31)
• InChIKey: AIIVCXFBTONHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]octadecanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]octadecanamide
• Synonyms: SAT; N-Octadecanoyltryptamin; N-[2-(3-Indolyl)ethyl]octadecanamide; N-Stearoyltryptamin; Octadecanoic acid tryptamide; N-[2-(3-吲哚基)乙基]十八酰胺; N-十八碳酰色胺; N-硬脂酰色胺; 十八烷酸色酰胺

Database IDs

• CAS Number: 21469-14-7
• MDL Number: MFCD16661261
• PubChem SID: 162250570; 24877929
• PubChem CID: 11796710

CALCULATED PROPERTIES

• Acid pKa: 15.9035425
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 8.674349
• LogD (pH = 7.4): 8.67435
• Log P: 8.67435
• Molar Refractivity: 133.4586 cm^3
• Polarizability: 53.682926 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 19
• 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): C28H46N2O