68975608 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 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 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 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 27 27 28 29 29 30 31 32 32 33 33 34 31 34 11 17 17 9 30 26 13 14 15 16 19 22 25 26 54 55 12 13 35 14 36 37 38 39 40 41 18 42 43 17 20 44 45 46 21 23 21 26 24 25 47 48 27 49 28 50 29 28 51 52 30 53 31 32 33 56 34 57 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 11 3 12 13 35 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 4.4034 4.307 6.7619 6.7619 2.9212 5.9674 9.3007 4.6783 3.3264 4.3211 7.7619 8.3497 8.3497 9.3007 10.1097 5.2619 6.2619 11.0233 3.732 4.6783 3.732 4.9889 2.866 2.866 4.3211 4.9889 2 2 4.5307 3.6655 3.5627 2.6976 2.9072 3.9019 7.4804 7.8127 8.6018 8.6018 7.8127 9.4296 9.9173 10.4564 9.6638 10.7711 11.5897 11.2755 5.3715 5.5359 2.866 2.866 1.4631 1.4631 5.0975 4.5137 3.7144 2.1307 2.4931 -5.2548 -3.4754 3.032 1.2999 -1.145 4.1274 3.532 1.3612 -0.2308 4.6655 3.032 2.223 3.841 2.532 4.1198 2.166 2.166 3.713 1.666 2.9707 2.666 0.4107 1.166 3.166 -0.3336 3.9212 1.666 2.666 -1.3114 -1.8129 -2.8076 -3.3091 -4.2869 -4.3897 3.5844 1.913 1.6566 4.4074 4.151 1.9255 2.5968 4.6338 4.5505 3.1466 3.4608 4.2794 -0.0772 0.7027 0.546 3.786 1.356 2.976 -1.5626 5.2548 4.5377 -3.0579 -4.7483 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 8 8 9 11 16 19 19 20 21 23 24 25 27 29 31 32 33 31 34 9 30 16 19 25 3 20 21 23 21 24 27 28 29 28 30 32 33 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800440000000000000000000000000162C5890030000000000000005801FE00001E06140000000C1EE1DE2632CDF35C1408AD03A5F25E048380A0272F3068D839BE6EDA0A66FAE1F7BB97318866C019F8E9C7BFD9E39E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-3-yl) 3-carbamoyl-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-carbamoyl-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-indolecarboxylic acid (1-ethyl-3-pyrrolidinyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-3-yl) 3-carbamoyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-3-yl) 3-carbamoyl-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1-ethylpyrrolidin-3-yl) 3-aminocarbonyl-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-carbamoyl-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxylic acid (1-ethylpyrrolidin-3-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23ClN4O4S/c1-2-28-10-9-15(13-28)32-24(31)22-21(23(26)30)16-5-3-4-6-17(16)29(22)12-14-11-18(33-27-14)19-7-8-20(25)34-19/h3-8,11,15H,2,9-10,12-13H2,1H3,(H2,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZDKWNEQFJTYSFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.1128541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23ClN4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC(C1)OC(=O)C2=C(C3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC(C1)OC(=O)C2=C(C3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.1128541 34 1 0 1 0 0 0 0 1 -1