24792060 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 16 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 15 15 15 16 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 26 27 27 27 28 28 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 41 41 41 3 4 8 24 14 25 40 14 15 18 22 23 25 30 31 32 33 34 12 13 14 42 13 43 44 45 46 17 27 47 20 21 25 48 19 49 50 19 28 26 22 51 52 23 53 54 55 56 57 58 26 29 59 60 61 62 29 63 64 32 65 66 33 67 68 69 70 71 72 35 36 37 73 38 74 39 75 39 76 40 41 77 78 79 2 2 1 1 2 2 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 15 7 17 27 47 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 12.3923 15.5794 11.8923 12.8923 8.9282 2.866 15.9366 11.5263 8.0622 6.3301 17.2258 17.9701 18.1763 16.2473 16.5202 9.7942 15.9366 14.9904 14.9904 10.6603 9.7942 11.5263 10.6603 13.2583 8.9282 14.1244 17.5202 14.1244 13.2583 7.1962 8.0622 6.3301 7.1962 5.4641 4.5981 5.4641 3.732 4.5981 3.732 2.866 2 17.1922 17.6424 18.5453 18.7959 18.0889 16.8019 9.2573 16.474 15.6856 11.0588 10.2617 9.1836 9.5822 12.1369 11.7383 10.2617 11.0588 14.1244 17.5202 18.1402 17.5202 14.1244 12.7214 7.5947 6.7976 8.2742 8.6728 6.1181 5.7196 6.7976 7.5947 4.5981 6.001 3.1951 4.5981 2.31 1.4631 1.69 0.3147 -3.1849 -0.5514 1.1807 3.3147 -2.1853 -1.4901 0.8147 1.8147 0.8147 -2.6468 -3.3147 -2.3362 -2.4406 -0.6853 1.8147 0.1194 -1.1853 -0.1853 2.3147 0.8147 1.8147 0.3147 -0.1853 2.3147 0.3147 -0.6853 -1.6853 -1.1853 2.3147 0.8147 1.8147 0.3147 0.3147 0.8147 -0.6853 0.3147 -1.1853 -0.6853 -1.1853 -0.6853 -2.0277 -3.841 -3.5459 -2.3567 -1.7223 -1.2376 1.5047 0.4286 0.6863 2.7896 2.7896 0.9223 0.232 1.707 2.3973 -0.1603 -0.1603 0.9347 -1.3053 -0.6853 -0.0653 -2.3053 -1.4953 2.7896 2.7896 0.232 0.9223 2.3973 1.707 -0.1603 -0.1603 1.4347 -0.9953 0.6247 -1.8053 -0.1484 -0.3753 -1.2223 3 8 8 8 8 8 8 8 8 8 8 8 8 15 18 18 19 24 24 28 34 34 35 36 37 38 27 19 28 26 26 29 29 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07BB8004000000000000000000018000001600000003C7881000000000058014000001E04004000000D2CC1D80432C1830000028802A5525070C200102502000888190864C8086032C09591942108608600C8C9871C89809E08040080000200001008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[[1-[[1-[cyclopropyl(oxo)methyl]-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-4-piperidinyl]-oxomethyl]-1-piperazinyl]phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[(1-cyclopropylcarbonyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidin-4-yl]carbonylpiperazin-1-yl]phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-[1-[1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]sulfonylisonipecotoyl]piperazino]phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H38N4O5S/c1-21-19-26-20-28(9-10-29(26)35(21)31(38)24-3-4-24)41(39,40)34-13-11-25(12-14-34)30(37)33-17-15-32(16-18-33)27-7-5-23(6-8-27)22(2)36/h5-10,20-21,24-25H,3-4,11-19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJCPXRBJOBQJGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.25629150 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H38N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)S(=O)(=O)N4CCC(CC4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)S(=O)(=O)N4CCC(CC4)C(=O)N5CCN(CC5)C6=CC=C(C=C6)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.25629150 41 1 0 1 0 0 0 0 1 -1