11786705 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 17 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 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 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 34 36 36 37 38 39 39 40 40 41 38 41 20 26 35 31 32 11 37 35 15 16 17 12 20 52 21 22 25 34 13 14 42 15 43 44 16 45 46 47 48 49 50 18 19 51 53 54 55 56 57 58 21 23 24 28 24 59 27 34 60 61 29 31 62 30 65 33 66 32 63 64 33 35 67 68 69 70 71 36 37 72 38 39 40 73 41 74 1 1 1 2 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 26 4 29 31 62 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 3.6005 5.3799 10.9426 4.4487 2 7.8463 5.3147 9.4426 10.9426 8.859 8.7114 10.4426 10.9426 9.4426 10.4426 8.9426 8.9426 9.4426 7.9426 10.4426 9.4426 7.9128 8.859 7.9128 9.1697 3.5827 7.0468 7.0468 3.4782 6.1808 2.6691 2.5 6.1808 8.5018 5.3147 7.5071 7.102 6.1242 5.719 4.7243 4.5147 10.1326 11.4176 11.4176 8.86 9.5503 11.0252 10.335 8.4677 8.4677 9.5626 11.5626 9.9796 9.7526 8.9057 7.9426 7.3226 7.9426 9.0516 9.5522 9.7166 4.1026 4.0982 3.543 7.0468 7.0468 2.1675 2.9791 2.6916 1.9336 5.6438 7.1962 6.03 4.3103 -3.3298 -3.2334 -1.2467 0.1193 0.9558 -4.3595 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 0.6193 0.6193 -1.3806 1.6139 0.1193 0.2126 1.8218 -0.8807 -2.8802 0.6193 -2.7774 -3.6916 -3.9012 -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 0.957 1.6139 2.2305 1.2394 -2.0006 -0.1518 -0.3243 2.4114 2.074 -1.1906 -2.241 -5.3519 -5.1742 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 2 2 6 6 10 10 11 21 22 22 23 24 26 27 28 30 34 36 38 39 40 38 41 11 37 21 22 34 23 24 28 24 27 4 30 33 33 36 37 39 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 923 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800440000000000000000000000000162C489003C400000000000005801FE00001E06140000000C3EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0966FAE1F7BB96318867D619EAE9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetrahydrofuran-3-yl 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 2021.05.07 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid 3-oxolanyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxolan-3-yl 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 2021.05.07 oxolan-3-yl 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 2021.05.07 oxolan-3-yl 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 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid tetrahydrofuran-3-yl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H33ClN4O5S/c1-18(2)34-10-7-21(8-11-34)32-29(36)25-14-20-13-19(30(37)39-23-9-12-38-17-23)3-4-24(20)35(25)16-22-15-26(40-33-22)27-5-6-28(31)41-27/h3-6,13-15,18,21,23H,7-12,16-17H2,1-2H3,(H,32,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XIXINDXGIXOBEZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 596.1860190 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H33ClN4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OC6CCOC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OC6CCOC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 596.1860190 41 1 0 1 0 0 0 0 1 -1