60196407 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 17 16 8 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 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 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 26 26 27 28 28 28 29 29 30 30 31 32 32 33 34 34 36 37 38 38 39 39 40 40 40 41 41 44 44 44 45 45 45 42 81 37 42 23 14 36 35 38 35 38 43 43 44 43 18 19 20 15 23 56 24 25 28 31 16 17 46 18 47 48 19 49 50 51 52 53 54 21 22 55 57 58 59 60 61 62 24 26 27 29 27 63 30 31 64 65 33 66 32 67 34 33 35 68 36 69 37 39 40 70 41 71 72 73 74 42 75 45 76 77 78 79 80 1 1 1 1 2 1 1 1 1 2 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 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 38 6 40 8 70 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 4.8849 5.9235 6.6643 12.227 9.1307 5.7331 6.5991 4.001 2.269 3.135 10.727 12.227 10.1434 9.9958 11.727 10.727 12.227 10.227 11.727 10.227 10.727 9.227 11.727 10.727 9.1972 10.1434 9.1972 10.4541 8.3312 8.3312 9.7862 7.4651 7.4651 8.7915 6.5991 8.3864 7.4086 4.8671 7.0034 4.8671 6.0087 5.7991 3.135 1.403 0.5369 11.417 10.1444 10.8347 12.702 12.702 9.7521 9.7521 12.3096 11.6194 10.847 12.847 11.264 11.037 10.1901 9.227 8.607 9.227 10.336 10.8366 11.001 8.3312 8.3312 6.9282 8.4806 5.404 7.3144 5.4871 4.8671 4.2471 5.5947 1.8015 1.0044 0.2269 0 0.8469 6.9235 2.0222 12.7033 2.1185 4.1052 0.9924 5.4713 6.9712 5.4713 5.4713 6.9712 8.4354 5.8373 4.1665 1.4939 6.7033 6.7033 7.5693 7.5693 8.4354 9.3014 10.1674 9.3014 4.9713 4.9713 4.4713 5.776 5.4713 3.216 3.9712 5.9713 2.4717 5.4713 4.4713 2.5745 5.9713 1.6602 1.4506 5.9713 0.5364 6.9712 0.6392 1.617 5.9713 5.9713 5.4713 6.1664 6.4912 6.0927 7.1708 7.9678 7.9678 7.1708 8.6474 9.0459 9.3014 5.8373 9.8574 10.7043 10.4774 9.9214 9.3014 8.6814 6.3653 2.7281 3.508 3.3512 6.5912 4.1612 3.1109 5.6612 0 6.9712 7.5912 6.9712 0.1777 6.4462 6.4462 6.0082 5.1612 4.9343 12.7033 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 3 3 5 5 13 13 14 24 25 25 26 27 29 30 31 32 34 37 38 39 41 37 42 14 36 24 25 31 26 27 29 27 30 33 32 34 33 36 39 8 41 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800460000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EF1DE2732CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA1866FAE1F7BBB6318866D619ECE9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate;hydrochloride 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 [(1R)-1-ethoxycarbonyloxyethyl] ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1-ethoxycarbonyloxyethyl] 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate;hydrochloride 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 [(1R)-1-carbethoxyoxyethyl] ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H35ClN4O7S.ClH/c1-5-40-31(39)42-19(4)41-30(38)20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-34-23)27-8-9-28(32)44-27;/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,37);1H/t19-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KXZHIBIURCLFBV-FSRHSHDFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 678.1681761 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H36Cl2N4O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)OC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)O[C@H](C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 678.1681761 45 1 1 0 0 0 0 0 2 -1