69661953 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 58 59 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 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 2 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 34 34 35 35 37 37 37 33 33 33 19 54 19 36 37 8 11 12 9 14 10 13 11 15 19 17 38 39 16 40 18 41 22 23 18 20 21 24 42 26 27 25 43 29 44 30 45 28 46 31 33 34 47 35 48 31 49 32 50 32 51 52 53 36 55 36 56 57 58 59 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 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 53 54 55 56 57 58 59 5.8201 5.0479 6.2326 11.092 11.092 2.866 9.0084 8.0622 8.0622 9.0084 9.592 9.3191 7.1962 7.1962 9.3191 6.3301 8.6512 6.3301 10.592 5.4641 7.6727 8.6512 10.2976 8.9619 7.0049 5.4641 4.5981 8.294 8.9619 10.6082 7.3155 9.9404 6.0264 4.5981 3.732 3.732 2 9.7016 9.866 7.1962 7.1962 5.7932 7.4801 8.0445 10.7116 9.5686 6.001 4.5981 8.4866 8.5478 11.2149 6.9015 10.133 11.712 4.5981 3.1951 1.69 1.4631 2.31 -3.5409 -2.3562 -1.5839 1.1351 -0.597 2.769 -0.5357 -0.231 0.769 1.0738 0.269 -1.4862 1.269 -0.731 2.0243 0.769 -2.2305 -0.231 0.269 1.269 -2.0243 2.7686 2.2305 -3.181 -2.7686 2.269 0.769 -3.9253 3.7191 3.181 -3.7191 3.9253 -2.5624 2.769 1.269 2.269 2.269 -1.9741 -1.1942 1.889 -1.351 -0.541 -1.435 2.6407 1.769 -3.3089 2.579 0.149 -4.5147 4.1806 3.3089 -4.1806 4.5147 1.1351 3.389 0.959 2.806 1.959 1.7321 8 8 8 8 8 8 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 9 9 10 13 14 15 15 16 17 17 20 20 21 22 23 24 25 26 27 28 29 30 34 35 8 11 9 14 10 13 11 16 18 22 23 18 21 24 26 27 25 29 30 28 31 34 35 31 32 32 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A31800000000000000000000000000001600000003060C180000000005801F400001F00000800000C0CC19E1632CEF30C1600A80324F24C0482882027222008D821BE6CD80E26F2C4B5BB84712864C011D8F90798D9F39EA8000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-3-phenyl-1-[3-(trifluoromethyl)benzyl]indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H22F3NO3/c1-37-24-13-10-20(11-14-24)22-12-15-26-25(17-22)27(21-7-3-2-4-8-21)28(29(35)36)34(26)18-19-6-5-9-23(16-19)30(31,32)33/h2-17H,18H2,1H3,(H,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHGDITUTUUNWGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.15517805 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H22F3NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C(=C3C4=CC=CC=C4)C(=O)O)CC5=CC(=CC=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CC3=C(C=C2)N(C(=C3C4=CC=CC=C4)C(=O)O)CC5=CC(=CC=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.15517805 37 0 0 0 0 0 0 0 1 -1