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

• ChemBase ID: 156431
• Molecular Formular: C36H62N2O
• Molecular Mass: 538.89028
• Monoisotopic Mass: 538.48621461
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-33-38-32-30-34-27-25-26-28-35(34)38/h25-28,30,32H,2-24,29,31,33H2,1H3,(H,37,39)
• InChIKey: OTIONYUCQOITCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]hexacosanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]hexacosanamide
• Synonyms: CAT; Cerotinic acid tryptamide; N-Hexacosanoyltryptamine; N-[2-(3-Indolyl)ethyl]hexacosanamide; Hexacosanoic acid tryptamide; 二十六酸色酰胺

Database IDs

• CAS Number: 152766-96-6
• MDL Number: MFCD06411697
• PubChem SID: 162250569; 24845094
• PubChem CID: 16211012

CALCULATED PROPERTIES

• Acid pKa: 16.220032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 12.243161
• LogD (pH = 7.4): 12.243162
• Log P: 12.243162
• Molar Refractivity: 169.8847 cm^3
• Polarizability: 68.459625 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 117-121 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard, for food analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C36H62N2O