20801170 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 80 81 17 16 8 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 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 2 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 24 25 26 26 26 27 27 28 28 29 30 30 31 32 32 34 35 35 35 35 36 36 36 37 37 37 38 38 38 39 41 41 42 42 43 43 44 39 44 21 12 34 33 41 40 41 33 40 16 17 18 13 21 55 22 23 26 29 14 15 45 16 46 47 17 48 49 50 51 52 53 19 20 54 56 57 58 59 60 61 22 24 25 27 25 62 28 29 63 64 31 65 30 66 32 31 33 67 34 68 39 36 37 38 40 69 70 71 72 73 74 75 76 77 42 78 79 43 80 44 81 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 80 81 5.4819 7.2613 12.8241 9.7277 6.3301 4.5981 7.1962 3.732 11.3241 12.8241 10.7404 10.5929 12.3241 12.8241 11.3241 12.3241 10.8241 10.8241 11.3241 9.8241 12.3241 11.3241 9.7942 10.7404 9.7942 11.0511 8.9282 8.9282 10.3833 8.0622 8.0622 9.3886 7.1962 8.9834 2.866 2 2.366 3.366 8.0056 3.732 5.4641 7.6005 6.6058 6.3962 12.0141 13.299 13.299 10.7414 11.4317 12.9067 12.2164 10.3491 10.3491 11.4441 13.4441 11.861 11.6341 10.7871 9.8241 9.2041 9.8241 10.9331 11.4337 11.598 8.9282 8.9282 7.5252 9.0776 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.8626 5.0656 7.9114 6.1917 -3.3298 -3.2334 -1.2467 -4.3595 0.1193 0.1193 1.6194 1.6194 3.0834 0.4854 -1.1854 -3.858 1.3514 2.2174 1.3514 3.0834 2.2174 3.9495 4.8155 3.9495 -0.3807 -0.3807 -0.8807 0.4241 0.1193 -2.1359 -1.3806 0.6193 -2.8802 0.1193 -0.8807 -2.7774 0.6193 -3.6916 0.1193 -0.3807 0.9854 -0.7467 -3.9012 0.6193 0.6193 -4.8155 -4.7127 -3.7349 0.8145 1.8189 2.616 1.1394 0.7408 3.2955 3.694 2.616 1.8189 3.9495 0.4854 4.5055 5.3524 5.1255 4.5695 3.9495 3.3295 1.0134 -2.6238 -1.8439 -2.0006 1.2394 -1.1906 -2.241 0.1563 -0.6907 -0.9176 1.2954 1.5223 0.6754 -1.0567 -1.2836 -0.4367 1.0943 1.0943 -5.3519 -5.1742 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 11 11 12 22 23 23 24 25 27 28 29 30 32 39 42 43 39 44 12 34 22 23 29 24 25 27 25 28 31 30 32 31 34 42 43 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800440000000000000000000000000162C480003C400000000000005801FE00001E06140000000E2EC1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB4318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropanoyloxymethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid (2,2-dimethyl-1-oxopropoxy)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropanoyloxymethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropanoyloxymethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropanoyloxymethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid pivaloyloxymethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H37ClN4O6S/c1-19(2)36-12-10-22(11-13-36)34-29(38)25-15-21-14-20(30(39)41-18-42-31(40)32(3,4)5)6-7-24(21)37(25)17-23-16-26(43-35-23)27-8-9-28(33)44-27/h6-9,14-16,19,22H,10-13,17-18H2,1-5H3,(H,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALODELTWBLGZGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 640.2122338 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H37ClN4O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 641.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCOC(=O)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCOC(=O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 144 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 640.2122338 44 0 0 0 0 0 0 0 1 -1