54677752 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 14 15 15 16 16 16 17 19 20 21 21 22 23 23 24 24 25 25 26 11 13 19 45 18 8 11 13 13 18 36 17 20 38 9 27 28 10 29 30 16 31 32 12 18 19 15 17 23 20 21 33 34 35 24 22 37 22 39 40 25 41 26 42 26 43 44 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 12 11 18 19 3 22 1 1 21 15 39 22 40 19 2 1 1 5 255 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6.8994 10.1921 5.6103 7.6138 8.5458 8.903 4.6783 8.8564 9.8349 10.1456 7.5673 7.2566 9.2136 3.732 4.6783 11.1241 3.732 7.9244 6.2781 5.2619 4.9889 5.9674 2.866 2.866 2 2 8.8359 8.2426 9.8555 10.4488 10.125 9.5318 11.252 11.7308 10.9963 9.317 5.8819 4.8709 4.5749 6.3815 2.866 2.866 1.4631 1.4631 5.0036 2.2158 1.1397 1.0591 -1.1738 1.6778 -0.0171 -3.4019 2.6283 2.8345 3.785 1.4715 0.521 0.9335 -2.0972 -1.7924 3.9912 -3.0972 -0.2233 0.3148 -2.5972 -0.8419 -0.6357 -1.5972 -3.5972 -2.0972 -3.0972 3.2479 2.7156 2.2148 2.7472 4.4047 3.8724 3.3846 4.1191 4.5979 -0.4785 -2.5972 -3.9912 -0.3805 -1.0972 -0.9772 -4.2172 -1.7872 -3.4072 0.9313 8 8 8 8 8 8 8 8 8 8 7 7 14 14 14 15 17 23 24 25 17 20 15 17 23 20 24 25 26 26 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C400000000000005801F000001E00100800000C0CC19E043FC0F3C99200A8033577540082802031222008D9A13864D88824EAC8D191843008689722C8D9071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>)-1-butyl-5-[(<I>E</I>)-1-hydroxy-3-(1<I>H</I>-indol-3-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-butyl-5-[(E)-3-(1H-indol-3-yl)-1-oxidanyl-prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N3O4/c1-2-3-10-22-18(25)16(17(24)21-19(22)26)15(23)9-8-12-11-20-14-7-5-4-6-13(12)14/h4-9,11,20,23H,2-3,10H2,1H3,(H,21,24,26)/b9-8+,16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OQLXZBCHTNEOPS-DBQILDTASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.13755610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C(=O)C(=C(C=CC2=CNC3=CC=CC=C32)O)C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C(=O)/C(=C(/C=C/C2=CNC3=CC=CC=C32)\O)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.13755610 26 0 0 0 2 2 0 0 1 -1