1.0 2010-04-08 22:13:26 UTC 2025-11-19 02:07:28 UTC FDB017986 Alkaloid AQC2 Alkaloid from cell cultures of Aspidosperma quebracho-blanco (quebracho) Alkaloid AQC2 AQC2 C19H22N2O3 326.3896 326.16304258 1-ethyl-17-hydroxy-15-oxa-5,18-diazatetracyclo[14.3.1.0⁴,¹².0⁶,¹¹]icosa-4(12),6,8,10,17-pentaen-14-one 1-ethyl-17-hydroxy-15-oxa-5,18-diazatetracyclo[14.3.1.0⁴,¹².0⁶,¹¹]icosa-4(12),6,8,10,17-pentaen-14-one 139955-86-5 CCC12CN=C(O)C(C1)OC(=O)CC1=C(CC2)NC2=CC=CC=C12 InChI=1S/C19H22N2O3/c1-2-19-8-7-15-13(12-5-3-4-6-14(12)21-15)9-17(22)24-16(10-19)18(23)20-11-19/h3-6,16,21H,2,7-11H2,1H3,(H,20,23) YUPRHHFLOLUPFG-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 Carboxylic acid esters Cyclic carboximidic acids Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Pyrroles Tetrahydropyridines 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic carboximidic acid Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Propargyl-type 1,3-dipolar organic compound Pyrrole Tetrahydropyridine logp 2.95 ALOGPS logs -4.25 ALOGPS solubility 1.82e-02 g/l ALOGPS logp 3.19 ChemAxon pka_strongest_acidic 5.79 ChemAxon pka_strongest_basic 3.76 ChemAxon iupac 1-ethyl-17-hydroxy-15-oxa-5,18-diazatetracyclo[14.3.1.0⁴,¹².0⁶,¹¹]icosa-4(12),6,8,10,17-pentaen-14-one ChemAxon average_mass 326.3896 ChemAxon mono_mass 326.16304258 ChemAxon smiles CCC12CN=C(O)C(C1)OC(=O)CC1=C(CC2)NC2=CC=CC=C12 ChemAxon formula C19H22N2O3 ChemAxon inchi InChI=1S/C19H22N2O3/c1-2-19-8-7-15-13(12-5-3-4-6-14(12)21-15)9-17(22)24-16(10-19)18(23)20-11-19/h3-6,16,21H,2,7-11H2,1H3,(H,20,23) ChemAxon inchikey YUPRHHFLOLUPFG-UHFFFAOYSA-N ChemAxon polar_surface_area 74.68 ChemAxon refractivity 90.57 ChemAxon polarizability 34.32 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24089 Specdb::CMs 45933 Specdb::CMs 164354 Specdb::MsMs 81411 Specdb::MsMs 81412 Specdb::MsMs 81413 Specdb::MsMs 142512 Specdb::MsMs 142513 Specdb::MsMs 142514 Specdb::MsMs 2701483 Specdb::MsMs 2701484 Specdb::MsMs 2701485 Specdb::MsMs 3007514 Specdb::MsMs 3007515 Specdb::MsMs 3007516 HMDB38595 #<Reference:0x000055ce30462d88>