20801191 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 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 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 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 18 18 19 20 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 29 30 30 32 33 34 34 35 35 35 36 36 38 38 38 37 33 37 19 10 32 31 35 31 14 15 16 11 19 49 20 21 24 27 12 13 39 14 40 41 15 42 43 44 45 46 47 17 18 48 50 51 52 53 54 55 20 22 23 25 23 56 26 27 57 58 29 59 28 60 30 29 31 61 32 62 33 34 36 63 38 64 65 37 66 67 68 69 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 2 1 1 1 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 2.8838 4.6632 10.226 7.1296 3.732 4.5981 8.726 10.226 8.1424 7.9948 9.726 8.726 10.226 8.226 9.726 8.226 8.726 7.226 9.726 8.726 7.1962 8.1424 7.1962 8.453 6.3301 6.3301 7.7852 5.4641 5.4641 6.7905 4.5981 6.3853 5.4075 5.0024 2.866 4.0077 3.7981 2 9.416 8.1434 8.8336 10.7009 10.7009 7.751 7.751 10.3086 9.6183 8.846 10.846 9.2629 9.036 8.189 7.226 6.606 7.226 8.335 8.8356 9 6.3301 6.3301 4.9272 6.4796 5.3133 3.2646 2.4675 3.5936 1.69 1.4631 2.31 -3.3298 -3.2334 -1.2467 -4.3595 0.1193 1.6194 3.0834 0.4854 -1.1854 -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 -1.3806 0.6193 -2.8802 0.1193 -0.8807 -2.7774 0.6193 -3.6916 -3.9012 -4.8155 0.6193 -4.7127 -3.7349 0.1193 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 -2.0006 1.2394 -1.1906 -2.241 -5.3519 1.0943 1.0943 -5.1742 0.6563 -0.1907 -0.4176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 9 10 20 21 21 22 23 25 26 27 28 30 33 34 36 33 37 10 32 20 21 27 22 23 25 23 26 29 28 30 29 32 34 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 829 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800440000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0866FAE1F7BB96318866D619E8E9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 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 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 ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H31ClN4O4S/c1-4-36-28(35)18-5-6-22-19(13-18)14-23(27(34)30-20-9-11-32(12-10-20)17(2)3)33(22)16-21-15-24(37-31-21)25-7-8-26(29)38-25/h5-8,13-15,17,20H,4,9-12,16H2,1-3H3,(H,30,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FBXQMKZUDBFFPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.1754544 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H31ClN4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 555.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NOC(=C4)C5=CC=C(S5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.1754544 38 0 0 0 0 0 0 0 1 -1