11250711 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 17 16 8 8 8 8 8 7 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 2 2 3 4 4 5 6 6 7 8 8 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 27 28 28 28 29 29 29 30 30 31 31 33 33 33 34 34 35 36 37 37 39 39 40 41 42 42 43 43 44 41 44 21 37 38 32 12 40 38 16 17 18 13 21 55 22 23 26 27 32 33 35 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 30 25 62 31 35 63 64 28 65 66 29 67 68 32 69 70 36 73 34 74 37 71 72 36 38 39 75 76 77 40 78 41 42 43 79 44 80 1 1 1 2 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 5.3325 7.112 12.6747 6.1808 4.2213 9.5783 7.0468 11.1747 12.6747 10.5911 3.5827 10.4435 12.1747 11.1747 12.6747 10.6747 12.1747 10.6747 11.1747 9.6747 12.1747 11.1747 9.6448 10.5911 9.6448 10.9017 2.6691 2 2.5 8.7788 8.7788 3.4782 4.4487 7.9128 10.2339 7.9128 5.3147 7.0468 9.2392 8.834 7.8562 7.4511 6.4564 6.2468 11.8647 10.5921 11.2823 13.1496 13.1496 10.1997 10.1997 12.7573 12.067 11.2947 13.2947 11.7116 11.4847 10.6377 9.6747 9.0547 9.6747 10.7837 11.2843 11.4487 2.1675 2.9791 1.4984 1.5851 2.6916 1.9336 4.0502 4.8472 8.7788 8.7788 7.3759 5.7133 4.9162 8.9283 7.762 6.0423 -3.3298 -3.2334 -1.2467 0.1193 2.283 -4.3595 1.6194 3.0834 0.4854 -1.1854 0.6193 -3.858 1.3514 1.3514 2.2174 2.2174 3.0834 3.9495 4.8155 3.9495 -0.3807 -0.3807 -0.8807 0.4241 0.1193 -2.1359 0.2126 0.9558 1.8218 -1.3806 0.6193 1.6139 0.1193 0.1193 -2.8802 -0.8807 0.6193 0.6193 -2.7774 -3.6916 -3.9012 -4.8155 -4.7127 -3.7349 0.8145 1.1394 0.7408 1.8189 2.616 2.616 1.8189 3.2955 3.694 3.9495 0.4854 4.5055 5.3524 5.1255 4.5695 3.9495 3.3295 1.0134 -2.6238 -1.8439 -0.1518 -0.3243 1.3202 0.495 2.4114 2.074 -0.3556 -0.3556 -2.0006 1.2394 -1.1906 1.0943 1.0943 -2.241 -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 6 6 10 10 12 22 23 23 24 25 30 31 34 35 39 41 42 43 41 44 12 40 22 23 35 24 25 30 25 31 36 34 36 39 40 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 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800440000000000000000000000000162C589003C400000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0A66FAE1F7BB97318866D619F8E9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxopyrrolidin-1-yl)ethyl 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-oxo-1-pyrrolidinyl)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-oxopyrrolidin-1-yl)ethyl 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-oxopyrrolidin-1-yl)ethyl 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-oxidanylidenepyrrolidin-1-yl)ethyl 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 2-(2-ketopyrrolidino)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H36ClN5O5S/c1-20(2)36-12-9-23(10-13-36)34-31(40)26-17-22-16-21(32(41)42-15-14-37-11-3-4-30(37)39)5-6-25(22)38(26)19-24-18-27(43-35-24)28-7-8-29(33)44-28/h5-8,16-18,20,23H,3-4,9-15,19H2,1-2H3,(H,34,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYDRBDYSNODSCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 637.2125681 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H36ClN5O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 638.2 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)OCCN6CCCC6=O 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)OCCN6CCCC6=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 637.2125681 44 0 0 0 0 0 0 0 1 -1