53377407 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 46 47 48 49 50 51 52 53 54 55 16 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 22 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 20 21 22 26 29 27 30 8 10 12 19 21 21 22 46 9 31 32 11 33 34 11 14 13 15 35 36 16 37 17 38 18 39 40 17 19 41 42 43 44 20 45 23 24 25 27 47 26 48 28 28 49 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 6.1105 4.6215 5.5714 2.4067 11.2375 7.5887 6.2038 11.8211 11.2375 10.2913 10.2913 11.5481 9.4252 9.4252 12.5267 8.5592 8.5592 12.8373 7.6932 6.7796 6.6105 5.2092 4.8025 3.808 5.3903 4.9836 3.4013 3.989 5.1646 2 12.282 12.282 11.7749 10.9865 10.9343 11.5276 9.4252 9.4252 13.1405 12.5472 8.0223 12.248 13.0299 13.4266 6.6507 6.5682 3.4436 6.0069 3.7369 5.731 4.9124 4.5982 2.5664 1.7478 1.4336 -0.9972 0.0779 4.332 2.9231 -3.1383 -0.3391 0.7824 -2.3336 -1.5289 -2.8336 -1.8336 -4.0888 -1.3336 -3.3336 -4.2951 -1.8336 -2.8336 -5.2456 -1.3336 -1.7403 -0.1312 0.8869 1.8005 1.905 2.6095 3.523 2.8185 3.6276 5.2456 3.8366 -2.7483 -1.9189 -1.2196 -0.962 -4.1762 -4.7085 -0.7136 -3.9536 -4.2077 -3.6754 -3.1436 -5.4382 -5.8349 -5.053 -2.3468 1.284 1.4034 2.5447 4.194 5.4978 5.812 4.9934 4.0888 4.403 3.5844 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 10 10 11 13 14 16 19 23 23 24 25 26 27 20 21 19 21 11 14 13 16 17 17 20 24 25 27 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A390988353E6CD88C27B2E4BD9B8431286DC117C8E9A7BAE8DC8E08000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(1-propylindolin-5-yl)thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(1-propyl-2,3-dihydroindol-5-yl)-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-<I>N</I>-[4-(1-propyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(1-propyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(1-propyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(1-propylindolin-5-yl)thiazol-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O3S/c1-4-8-26-9-7-16-10-15(5-6-21(16)26)20-14-30-23(24-20)25-22(27)17-11-18(28-2)13-19(12-17)29-3/h5-6,10-14H,4,7-9H2,1-3H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSJWKYOAAHZANG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.16166284 30 0 0 0 0 0 0 0 1 -1