68562116 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 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 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 12 13 13 14 15 15 16 16 17 18 18 19 21 21 23 24 24 24 25 26 26 26 27 27 27 28 28 29 29 30 25 30 22 24 9 23 20 45 20 22 10 12 13 17 11 15 14 16 17 31 32 14 20 33 19 34 18 35 21 19 22 36 23 37 25 26 27 38 28 39 40 41 42 43 44 29 46 30 47 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 2 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 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 2.8838 4.6632 3.732 7.1296 10.226 10.226 4.5981 8.1424 7.9948 7.1962 7.1962 8.453 8.726 8.1424 6.3301 6.3301 7.7852 5.4641 5.4641 9.726 6.7905 4.5981 6.3853 2.866 5.4075 2 2.866 5.0024 4.0077 3.7981 8.8356 9 8.335 6.3301 6.3301 4.9272 6.4796 2.866 1.69 1.4631 2.31 3.486 2.866 2.246 9.916 5.3133 3.5936 -1.7317 -1.6353 1.7174 -2.7614 2.0834 0.3514 3.2174 0.4127 -2.2599 0.7174 1.7174 -0.5378 1.2174 2.0222 0.2174 2.2174 -1.2821 1.7174 0.7174 1.2174 -1.1793 2.2174 -2.0936 2.2174 -2.3032 1.7174 3.2174 -3.2174 -3.1146 -2.1368 -1.0257 -0.2458 2.6115 -0.4026 2.8374 0.4074 -0.6429 1.5974 2.2544 1.4074 1.1805 3.2174 3.8374 3.2174 2.6204 -3.7538 -3.5761 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 13 15 16 17 18 21 25 28 29 25 30 9 23 10 13 17 11 15 14 16 14 19 18 21 19 23 28 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 653 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800440000000000000000000000000162C4800030000000000000005801FE00001E06040800000C1EE1DE2632CDF31C1608AD03A4F24E048380A0272F3068D839BE6EDA0A66FAE1B7BB96718866C019F8F9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-isopropoxycarbonyl-indole-2-carboxylic acid 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]-5-[oxo(propan-2-yloxy)methyl]-2-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-propan-2-yloxycarbonylindole-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-propan-2-yloxycarbonylindole-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-propan-2-yloxycarbonyl-indole-2-carboxylic acid 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]-5-isopropoxycarbonyl-indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17ClN2O5S/c1-11(2)28-21(27)12-3-4-15-13(7-12)8-16(20(25)26)24(15)10-14-9-17(29-23-14)18-5-6-19(22)30-18/h3-9,11H,10H2,1-2H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RXJSZFDMGBRIOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0546705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17ClN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0546705 30 0 0 0 0 0 0 0 1 -1