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

• ChemBase ID: 156430
• Molecular Formular: C27H44N2O
• Molecular Mass: 412.65106
• Monoisotopic Mass: 412.34536404
• SMILES: CCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C27H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(30)28-22-24-29-23-21-25-18-16-17-19-26(25)29/h16-19,21,23H,2-15,20,22,24H2,1H3,(H,28,30)
• InChIKey: ZVUYYSZDKRSPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]heptadecanamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]heptadecanamide
• Synonyms: MAT; Margaric acid tryptamide; N-Heptadecanoyltryptamine; N-[2-(3-Indolyl)ethyl]heptadecanamide; Heptadecanoic acid tryptamide; 十七烷酸色酰胺

Database IDs

• CAS Number: 232257-97-5
• MDL Number: MFCD06411720
• PubChem SID: 24866089; 162250568
• PubChem CID: 16212702

CALCULATED PROPERTIES

• Acid pKa: 16.220032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.2420435
• LogD (pH = 7.4): 8.2420435
• Log P: 8.2420435
• Molar Refractivity: 128.4757 cm^3
• Polarizability: 51.83699 Å^3
• Polar Surface Area: 34.03 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-116 °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): C27H44N2O