20801195 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 17 16 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 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 22 22 23 23 25 26 26 26 27 27 28 28 29 30 30 31 32 32 32 33 33 33 34 34 35 36 36 36 37 38 38 39 39 40 37 40 18 24 33 24 10 35 14 15 16 11 17 18 21 22 26 29 12 13 41 14 42 43 15 44 45 46 47 48 49 19 20 50 24 51 52 21 53 54 55 56 57 58 23 25 27 25 59 28 29 60 61 30 32 31 62 34 31 63 64 65 66 67 36 68 69 35 70 37 71 72 73 38 39 74 40 75 1 1 1 2 1 1 2 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 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 2 3.7794 9.3421 8.8421 10.3421 6.2458 12.3421 9.3421 7.2585 7.111 10.3421 10.8421 10.8421 11.8421 11.8421 13.3421 8.8421 8.8421 13.8421 13.8421 7.8421 6.3123 7.2585 9.3421 6.3123 7.5692 5.4463 5.4463 6.9014 4.5803 4.5803 5.4463 9.3421 5.9066 5.5015 8.8421 4.5237 4.1186 3.1238 2.9142 10.0321 10.2595 10.9498 10.9498 10.2595 11.7345 12.4248 12.4248 11.7345 13.0321 8.3672 8.3672 14.3791 14.1521 13.3052 13.3052 14.1521 14.3791 7.4511 7.9518 8.1161 5.4463 4.0433 4.0433 4.8263 5.4463 6.0663 9.8171 9.8171 5.5957 9.3791 8.5321 8.3052 4.4295 2.7098 -3.3298 -3.2334 -1.2467 3.0834 2.2174 -4.3595 0.4854 0.4854 -1.1854 -3.858 0.4854 -0.3807 1.3514 -0.3807 1.3514 0.4854 1.3514 -0.3807 1.3514 -0.3807 -0.3807 -0.8807 0.4241 2.2174 0.1193 -2.1359 -1.3806 0.6193 -2.8802 -0.8807 0.1193 -2.3806 3.9495 -2.7774 -3.6916 4.8155 -3.9012 -4.8155 -4.7127 -3.7349 1.0223 -0.5927 -0.9912 1.962 1.5634 -0.9912 -0.5927 1.5634 1.962 1.0223 1.7499 0.9529 1.0414 1.8883 1.6614 -0.6907 -0.9176 -0.0707 1.0134 -2.6238 -1.8439 1.2394 -1.1906 0.4293 -2.3806 -3.0006 -2.3806 3.551 4.348 -2.241 5.1255 5.3524 4.5055 -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 9 9 10 21 22 22 23 25 27 28 29 30 34 37 38 39 37 40 10 35 21 22 29 23 25 27 25 28 30 31 34 31 35 38 39 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 875 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800440000000000000000000000000162C480003C400000000000005801FE00001E06040000000C2EE1DE2632CDF31C1408AD03A5F25E008380A0272F3068D839BE6EDA0A66FAE1D7B397318866C619F8C9C7BC89C09E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indole-2-carbonyl]-(1-isopropyl-4-piperidyl)amino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-methyl-2-indolyl]-oxomethyl]-(1-propan-2-yl-4-piperidinyl)amino]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methylindole-2-carbonyl]-(1-propan-2-ylpiperidin-4-yl)amino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-indol-2-yl]carbonyl-(1-propan-2-ylpiperidin-4-yl)amino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-indole-2-carbonyl]-(1-isopropyl-4-piperidyl)amino]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H35ClN4O4S/c1-5-38-28(36)18-34(23-11-13-33(14-12-23)19(2)3)30(37)24-15-21-8-6-7-20(4)29(21)35(24)17-22-16-25(39-32-22)26-9-10-27(31)40-26/h6-10,15-16,19,23H,5,11-14,17-18H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AZKKPVUCXDZBCR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.2067545 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H35ClN4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 583.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CN(C1CCN(CC1)C(C)C)C(=O)C2=CC3=CC=CC(=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CN(C1CCN(CC1)C(C)C)C(=O)C2=CC3=CC=CC(=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.2067545 40 0 0 0 0 0 0 0 1 -1