18568065 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 16 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 19 20 22 22 22 24 24 25 25 26 27 28 29 29 29 30 30 30 20 21 13 26 29 27 30 23 9 12 13 19 21 21 23 42 10 31 32 11 33 34 12 14 15 16 17 35 18 36 19 37 38 18 39 40 20 41 23 24 25 27 43 26 44 28 28 45 46 47 48 49 50 51 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 6.2809 4.3211 9.3531 11.3844 7.0258 4.6783 7.2297 8.0414 5.2619 4.6783 3.732 3.732 4.9889 2.866 2.866 5.9674 2 2 6.2781 5.6917 7.2314 8.7487 7.9386 9.6615 8.6459 9.4559 10.4716 10.3687 10.1631 12.1944 5.7227 5.7227 5.2156 4.4272 2.866 2.866 6.5812 5.988 1.4631 1.4631 5.0717 8.6074 9.7253 8.0799 10.871 9.7996 10.6654 10.5267 11.8309 12.6966 12.558 -0.2555 1.775 -4.6881 -1.8821 -1.9343 3.4698 1.0551 -0.5312 4.2745 5.0792 4.7745 3.7745 2.5192 5.2745 3.2745 2.313 4.7745 3.7745 1.3625 0.5525 0.0551 -2.1123 -1.526 -1.704 -3.107 -3.6934 -2.2904 -3.2851 -5.2745 -2.4685 3.8598 4.6892 5.3885 5.6461 5.8945 2.6545 2.4004 2.9327 5.0845 3.4645 0.5514 -0.2781 -1.0873 -3.3602 -3.6487 -5.7767 -5.6381 -4.7723 -2.9707 -2.832 -1.9662 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 12 14 15 17 19 22 22 24 25 26 27 20 21 19 21 12 14 15 17 18 18 20 24 25 27 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 609 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A390988153E6CC88C273AE4FD9B8431286DC717C8E9A7BAE89C8E00000108000200000000021000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-indolin-1-yl-2-oxo-ethyl)thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-thiazolyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-indolin-1-yl-2-keto-ethyl)thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N3O4S/c1-28-17-9-15(10-18(12-17)29-2)21(27)24-22-23-16(13-30-22)11-20(26)25-8-7-14-5-3-4-6-19(14)25/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CXTXVGRHVRCSTJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.12527733 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N3CCC4=CC=CC=C43)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N3CCC4=CC=CC=C43)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.12527733 30 0 0 0 0 0 0 0 1 -1