68561813 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 17 16 8 8 8 8 8 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 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 4 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 21 21 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 25 32 20 26 9 23 22 24 20 22 10 12 13 18 11 15 14 16 14 20 18 33 34 35 19 36 17 37 19 22 21 38 23 39 25 27 28 40 29 30 41 42 43 44 45 46 47 48 31 49 50 51 52 32 53 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 3.3398 5.0024 10.226 7.1296 3.732 10.226 4.5981 8.1424 7.9948 7.1962 7.1962 8.726 8.453 8.1424 6.3301 6.3301 5.4641 7.7852 5.4641 9.726 6.7905 4.5981 6.3853 2.866 5.4075 9.726 2 2.866 4.6632 10.226 3.7981 4.0077 8.8356 9 8.335 6.3301 6.3301 4.9272 6.4796 2.866 9.251 9.251 1.69 1.4631 2.31 3.486 2.866 2.246 4.727 10.7629 10.536 9.689 3.2312 -3.8372 -3.1957 2.1052 -2.7397 1.7391 0.3731 3.2391 0.4344 -2.2382 0.7391 1.7391 1.2391 -0.5161 2.0439 0.2391 2.2391 1.7391 -1.2604 0.7391 1.2391 -1.1576 2.2391 -2.0719 2.2391 -2.2815 2.9712 1.7391 3.2391 -1.6136 3.8372 -2.1151 -3.0929 -1.004 -0.2241 2.6332 -0.3809 2.8591 0.4291 -0.6212 1.6191 3.3697 2.5726 2.2761 1.4291 1.2022 3.2391 3.8591 3.2391 -0.9969 3.5272 4.3741 4.1472 -1.8639 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 8 9 10 10 11 11 12 15 16 17 18 21 25 29 31 25 32 9 23 10 12 18 11 15 14 16 14 19 17 19 21 23 29 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 683 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800440000000000000000000000000162C4800030000000000000005801FE00001E06040000000C1EE1DE2632CDF31C1408AD03A4F24E048380A0272F3068D839BE6EDA0A66FAE1B7BB97318866C019F8E9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O2-ethyl O5-isopropyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2,5-dicarboxylate 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]indole-2,5-dicarboxylic acid O2-ethyl ester O5-propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>O</I>-ethyl 5-<I>O</I>-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-O-ethyl 5-O-propan-2-yl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O2-ethyl O5-propan-2-yl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2,5-dicarboxylate 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]indole-2,5-dicarboxylic acid O2-ethyl ester O5-isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21ClN2O5S/c1-4-29-23(28)18-10-15-9-14(22(27)30-13(2)3)5-6-17(15)26(18)12-16-11-19(31-25-16)20-7-8-21(24)32-20/h5-11,13H,4,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGYYPBLWGAEIRF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.0859706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21ClN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC2=C(N1CC3=NOC(=C3)C4=CC=C(S4)Cl)C=CC(=C2)C(=O)OC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC2=C(N1CC3=NOC(=C3)C4=CC=C(S4)Cl)C=CC(=C2)C(=O)OC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.0859706 32 0 0 0 0 0 0 0 1 -1