1.0 2010-04-08 22:13:43 UTC 2019-11-26 03:16:10 UTC FDB018446 N-[2-(1H-Indol-3-yl)ethyl]docosanamide Alkaloid from seeds of Annona reticulata (custard apple) and Rollina mucosa (biriba)and is) also isolated from cocoa butter and shell. N-[2-(1H-Indol-3-yl)ethyl]docosanamide is found in many foods, some of which are alcoholic beverages, fruits, fats and oils, and cocoa and cocoa products. 3-[2-(Docosanoylaminoethyl)]indole Behenic acid tryptamide N-[2-(1H-Indol-3-yl)ethyl]docosanamide N-Behenoyltryptamine Nb-Behenoyltryptamine Nb-Docosanoyltryptamine C32H54N2O 482.784 482.42361436 N-[2-(1H-indol-3-yl)ethyl]docosanamide N-[2-(1H-indol-3-yl)ethyl]docosanamide 7367-79-5 CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) HAWFHRQOMIMGFR-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 3-alkylindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Secondary carboxylic acid amide Substituted pyrrole logp 9.30 ALOGPS logs -7.55 ALOGPS solubility 1.37e-05 g/l ALOGPS melting_point Mp 121-123° (116-117°) logp 10.45 ChemAxon pka_strongest_acidic 15.9 ChemAxon pka_strongest_basic -0.25 ChemAxon iupac N-[2-(1H-indol-3-yl)ethyl]docosanamide ChemAxon average_mass 482.784 ChemAxon mono_mass 482.42361436 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 ChemAxon formula C32H54N2O ChemAxon inchi InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) ChemAxon inchikey HAWFHRQOMIMGFR-UHFFFAOYSA-N ChemAxon polar_surface_area 44.89 ChemAxon refractivity 151.86 ChemAxon polarizability 65 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13770 Specdb::CMs 152163 Specdb::MsMs 44871 Specdb::MsMs 44872 Specdb::MsMs 44873 Specdb::MsMs 117327 Specdb::MsMs 117328 Specdb::MsMs 117329 Specdb::MsMs 2309595 Specdb::MsMs 2309596 Specdb::MsMs 2309597 Specdb::MsMs 2656891 Specdb::MsMs 2656892 Specdb::MsMs 2656893 HMDB38961 #<Reference:0x000055ce30dc5448> Alcoholic beverages Unknown generic Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fats and oils Unknown generic Fruits Unknown generic