53385093 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 9 9 9 8 8 8 7 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 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 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 33 33 33 33 18 34 56 34 12 13 37 18 21 45 24 27 50 11 12 14 13 15 17 16 18 35 36 19 38 20 39 40 41 42 20 43 44 22 23 25 46 26 47 25 26 48 49 28 29 30 51 31 52 32 53 32 54 55 34 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 4.2663 3.9003 5.2663 5.1722 6.4984 5.6323 3.2152 4.815 8.7291 3.2152 2.269 3.7988 2.269 3.5259 1.403 1.403 4.7988 4.5044 0.5369 0.5369 5.7935 6.1042 6.4614 7.7506 7.0827 7.4399 9.0397 10.0182 8.3719 10.3289 8.6825 9.661 4.7663 5.6323 3.5053 2.912 3.4078 1.403 1.403 4.7988 5.4188 4.7988 0 0 4.401 5.6901 6.2688 7.2753 7.854 9.1431 10.4323 7.7652 10.9356 8.2685 9.8537 7.0353 1.732 0.366 0 7.2019 0.866 2.366 5.18 8.8967 9.7216 6.7894 6.4847 5.9847 5.4847 7.74 6.9847 4.9847 5.9847 7.9462 6.4847 5.4847 9.1029 10.0534 8.3586 9.5154 10.2597 8.5648 10.6721 10.8783 11.4164 11.8288 12.3669 12.5731 0.866 1.366 8.3596 7.8273 4.5906 7.6047 4.3647 5.3647 5.9847 6.6047 6.7947 5.1747 9.3582 10.5149 7.7693 10.849 8.1034 9.2601 10.4168 11.2885 11.9567 12.8284 13.1625 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 11 13 15 16 19 21 21 22 23 24 24 27 27 28 29 30 31 12 13 11 12 13 15 16 19 20 20 22 23 25 26 25 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 565 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000001600000003060C000000000005801F400001F00100800000C08819E1032C8F2C99200A80325F25C008280202102200899213064980820F2C09591842008609400C8C8071C89C09E80008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-anilinophenyl)-2-(2-methyl-1<I>H</I>-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-1H-indol-3-yl)-N-(4-phenylazanylphenyl)ethanamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-anilinophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O.C2HF3O2/c1-16-21(20-9-5-6-10-22(20)24-16)15-23(27)26-19-13-11-18(12-14-19)25-17-7-3-2-4-8-17;3-2(4,5)1(6)7/h2-14,24-25H,15H2,1H3,(H,26,27);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LKDUOSJXYBXLMU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16132606 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC4=CC=CC=C4.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)NC4=CC=CC=C4.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.16132606 34 0 0 0 0 0 0 0 2 -1