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

• ChemBase ID: 156433
• Molecular Formular: C38H66N2O
• Molecular Mass: 566.94344
• Monoisotopic Mass: 566.51751474
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C38H66N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-38(41)39-33-35-40-34-32-36-29-27-28-30-37(36)40/h27-30,32,34H,2-26,31,33,35H2,1H3,(H,39,41)
• InChIKey: AZBBLGFHLNVUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]octacosanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]octacosanamide
• Synonyms: MOAT; Montanic acid tryptamide; N-Octacosanoyltryptamine; N-[2-(3-Indolyl)ethyl]octacosanamide; Octacosanoic acid tryptamide; N-[2-(3-吲哚基)乙基]二十八酰胺; N-二十八酰基色胺; 褐煤酸色酰胺; 二十八烷酸色酰胺

Database IDs

• MDL Number: MFCD08276997
• PubChem SID: 162250571; 24863794
• PubChem CID: 16212432

CALCULATED PROPERTIES

• Acid pKa: 16.220032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 13.132298
• LogD (pH = 7.4): 13.132299
• Log P: 13.132299
• Molar Refractivity: 179.0867 cm^3
• Polarizability: 72.15359 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 29
• 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: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C38H66N2O