53377439 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 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 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 23 23 23 24 25 25 26 26 27 27 28 29 30 31 31 31 32 32 32 21 22 17 20 23 28 31 29 32 24 11 13 17 19 22 22 24 43 11 12 33 34 35 36 13 14 15 16 37 18 38 18 19 20 39 21 40 41 42 44 45 46 25 26 27 29 47 28 48 30 30 49 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 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 10.8803 12.8373 2.4067 5.5714 4.6215 11.2375 7.5887 6.2038 11.2375 11.8211 10.2913 10.2913 9.4252 9.4252 8.5592 11.5481 8.5592 7.6932 12.5267 6.7796 6.6105 13.8158 5.2092 4.8025 5.3903 3.808 3.4013 4.9836 3.989 2 5.1646 11.7749 10.9865 12.282 12.282 9.4252 9.4252 8.0223 13.1405 12.5472 6.6507 6.5682 13.688 14.4225 13.9437 6.0069 3.4436 3.7369 2.5664 1.7478 1.4336 5.731 4.9124 4.5982 -0.8941 -4.73 -5.1425 3.0262 4.4352 0.181 -3.0352 -0.236 0.8855 -1.4258 -2.2305 -1.7305 -2.7305 -1.2305 -3.2305 -1.7305 -3.9857 -2.7305 -1.2305 -4.192 -1.6372 -0.0281 -5.3487 0.99 1.9036 2.7126 2.0081 2.9216 3.6261 3.7307 3.9397 5.3487 -1.1165 -0.8588 -2.6452 -1.8158 -0.6105 -3.8505 -3.0405 -4.1046 -3.5723 -2.2437 1.3871 -5.9554 -5.4765 -4.742 2.6478 1.5065 4.2971 4.1919 4.5061 3.6875 5.6009 5.9151 5.0965 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 12 12 13 14 15 16 19 25 25 26 27 28 29 21 22 19 22 13 14 15 16 18 18 21 26 27 29 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 656 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CE5DE06B3D793C81408AC032572740282F8A9652A390988357E6CD88E27B2E4BD9F8531286DC717D8E9A7BAE8DC8E08000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethoxy-N-[4-[1-(2-methoxyacetyl)indolin-5-yl]thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethoxy-N-[4-[1-(2-methoxy-1-oxoethyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethoxy-<I>N</I>-[4-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethoxy-N-[4-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethoxy-N-[4-[1-(2-methoxyethanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethoxy-N-[4-[1-(2-methoxyacetyl)indolin-5-yl]thiazol-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23N3O5S/c1-29-12-21(27)26-7-6-15-8-14(4-5-20(15)26)19-13-32-23(24-19)25-22(28)16-9-17(30-2)11-18(10-16)31-3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QKSHBFODFUXUIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.13584202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC(=O)N1CCC2=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 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.13584202 32 0 0 0 0 0 0 0 1 -1