69462387 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 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 32 32 32 19 49 19 31 32 9 11 12 9 10 14 15 11 13 19 18 33 34 20 35 36 16 37 17 38 17 21 39 22 23 40 41 42 24 25 26 43 27 44 28 45 29 46 30 47 30 48 31 50 31 51 52 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 2.366 2 3.366 11.958 11.958 3.732 9.8744 8.9282 8.9282 9.8744 10.458 10.1851 10.1851 8.0622 8.0622 7.1962 7.1962 9.5172 11.458 9.5172 6.3301 8.5387 9.8279 6.3301 5.4641 7.8709 9.1601 5.4641 4.5981 8.1816 4.5981 2.866 10.5676 10.732 10.732 10.5676 8.0622 8.0622 6.6592 9.9787 9.1032 9.0558 8.3461 10.4346 6.8671 5.4641 7.2642 9.3527 12.578 5.4641 4.0611 7.7675 3.5302 2.1642 1.7982 1.5302 -0.2018 3.1642 -0.1406 1.1642 0.1642 1.4689 0.6642 -1.0911 2.4194 1.6642 -0.3358 1.1642 0.1642 -1.8354 0.6642 3.1637 1.6642 -1.6292 -2.7859 2.6642 1.1642 -2.3735 -3.5302 3.1642 1.6642 -3.324 2.6642 2.6642 -1.579 -0.7991 2.1274 2.9073 2.2842 -0.9558 -0.1458 3.5778 3.6252 2.7497 -1.0398 -2.9138 2.9742 0.5442 -2.2456 -4.1195 1.5302 3.7842 1.3542 -3.7854 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 8 9 10 14 15 16 18 18 21 21 22 23 24 25 26 27 28 29 9 11 9 10 14 15 11 16 17 17 22 23 24 25 26 27 28 29 30 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 628 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A31800000000000000000000000000001600000003060C000000000005801F400001F00000800000C0CC19E1432CEF30C1600A80324F24C0482882027222008D821BE6CD80E26F2C4B5BB84712864C011D8F90798D9F39EA8000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-2-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1-(phenylmethyl)-5-[4-(trifluoromethyloxy)phenyl]indole-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-3-ethyl-5-[4-(trifluoromethoxy)phenyl]indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H20F3NO3/c1-2-20-21-14-18(17-8-11-19(12-9-17)32-25(26,27)28)10-13-22(21)29(23(20)24(30)31)15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BKUBHVPOFJTKGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.13952799 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20F3NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N(C2=C1C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)CC4=CC=CC=C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N(C2=C1C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)CC4=CC=CC=C4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.13952799 32 0 0 0 0 0 0 0 1 -1