69110452 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 9 9 9 8 8 8 8 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 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 26 26 27 27 28 28 29 29 30 30 31 32 32 32 14 26 24 32 25 49 25 9 10 12 11 15 13 14 13 17 16 33 34 35 36 37 19 38 20 21 18 39 19 25 40 22 41 23 42 24 43 24 44 27 28 29 45 30 46 31 47 31 48 50 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 12.4331 11.7933 10.5321 9.0309 11.1719 2.5369 3.403 6.9473 6.001 7.5309 6.001 7.2579 6.9473 8.5309 5.135 8.2364 5.135 4.269 4.269 8.9043 8.5471 9.8828 9.5256 10.1934 3.403 10.0309 10.5309 10.5309 11.5309 11.5309 12.0309 11.4826 6.6441 7.2374 7.1399 8.4232 9.1135 5.135 5.135 3.732 8.7117 8.133 10.2968 9.7182 10.2209 10.2209 11.8409 11.8409 2 12.6509 -1.9794 -3.2406 -2.6007 2.1066 -1.3395 1.7406 3.2406 0.4359 0.7406 1.2406 1.7406 -0.5147 2.0453 1.2406 0.2406 -0.7209 2.2406 1.7406 0.7406 0.0234 -1.6714 -0.1828 -1.8776 -1.1333 2.2406 2.1066 2.9726 1.2406 2.9726 1.2406 2.1066 -2.2901 -0.602 -1.1343 2.6346 0.63 1.0285 -0.3794 2.8606 0.4306 0.6127 -2.1329 0.2787 -2.467 3.5096 0.7036 3.5096 0.7036 2.0506 2.1066 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 15 16 16 17 18 20 21 22 23 26 26 27 28 29 30 9 10 11 15 13 13 17 19 20 21 18 19 22 23 24 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 617 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A39800000000000000000000000000001600000003060C000000000005801F400001F00000800000C0CE19E1630CEF30C1600A80324F24C0482882025222008D8213E6CD80E26F2C4B59B877928E4C011D8F98798D9E39E28000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-5-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenoxymethyl)-1-[[4-(trifluoromethyloxy)phenyl]methyl]indole-5-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzyl]indole-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H18F3NO4/c25-24(26,27)32-21-9-6-16(7-10-21)14-28-19(15-31-20-4-2-1-3-5-20)13-18-12-17(23(29)30)8-11-22(18)28/h1-13H,14-15H2,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVLQHEMEWCMBIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.11879254 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H18F3NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCC2=CC3=C(N2CC4=CC=C(C=C4)OC(F)(F)F)C=CC(=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)OCC2=CC3=C(N2CC4=CC=C(C=C4)OC(F)(F)F)C=CC(=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.11879254 32 0 0 0 0 0 0 0 1 -1