56444431 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 16 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 21 24 24 25 25 26 27 28 28 29 29 30 30 31 32 5 6 9 21 23 26 32 32 22 27 32 12 15 22 23 45 23 24 13 16 33 14 34 35 15 17 18 36 37 38 19 39 20 40 20 22 41 42 43 44 25 26 27 28 46 29 30 47 31 48 31 49 50 51 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 12 9 13 16 33 3 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 10.4777 3.9771 6.5659 5.1646 11.4282 9.5272 6.6227 4.9836 10.167 5.7567 4.7861 10.7506 10.167 9.2208 9.2208 11.7506 8.3548 8.3548 7.4888 7.4888 10.7883 6.6227 4.8907 3.808 3.4013 3.308 3.989 2.4067 3.5823 2 2.5878 5.5714 11.0323 10.7044 9.916 11.7506 12.3706 11.7506 8.3548 8.3548 6.9518 10.199 10.981 11.3777 5.7567 2.6914 2.0423 3.9467 1.3834 2.3356 5.8235 -3.1739 -0.8254 3.1063 4.1244 -2.8632 -3.4845 0.5814 2.4018 -2.2234 -0.9186 0.5759 -1.4186 -0.6139 -0.9186 -1.9186 -1.4186 -0.4186 -2.4186 -0.9186 -1.9186 -4.1244 -0.4186 -0.4186 0.7838 1.6974 -0.0822 2.5064 1.8019 3.4199 2.7154 3.5244 3.2109 -1.9709 -0.3047 -0.047 -2.0386 -1.4186 -0.7986 0.2014 -3.0386 -2.2286 -4.317 -4.7137 -3.9318 -1.5386 -0.147 1.3003 3.9215 2.7802 4.0908 2.6445 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 14 14 15 17 18 19 24 25 25 27 28 29 30 23 26 23 24 16 15 17 18 19 20 20 26 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 782 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980600000000000000000000000000162C0000030600000000000005801D000001F04104000000C2CC5DE16B3D792C8140AAC032572747082F8A9652A390988353E6CD88C26B2E4BD9B8431286EC113C8E9A798C9E09E08000200000A00001000040000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-2-methyl-1-methylsulfonyl-indoline-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-1-mesyl-2-methyl-indoline-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19F2N3O4S2/c1-12-9-14-10-13(7-8-17(14)26(12)32(2,28)29)19(27)25-21-24-16(11-31-21)15-5-3-4-6-18(15)30-20(22)23/h3-8,10-12,20H,9H2,1-2H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KGPZUCBSDXAIIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.07850477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19F2N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.07850477 32 1 0 1 0 0 0 0 1 -1