53385237 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 11 12 12 13 14 14 14 15 16 16 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 13 15 40 18 21 45 24 27 50 11 12 15 14 35 36 13 16 17 18 37 38 39 19 41 20 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 1 2 1 1 1 1 2 2 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 4.0877 3.7217 5.0877 4.1472 6.3198 5.4537 3.2152 5.7935 7.0362 3.2152 3.5259 2.269 2.269 4.5044 3.7988 1.403 1.403 4.815 0.5369 0.5369 6.1042 5.4364 7.0827 6.7255 5.747 7.3934 8.0147 8.6825 8.3254 9.661 9.3039 9.9717 4.5877 5.4537 3.5053 2.912 4.5249 5.1182 4.4188 3.4078 1.403 1.403 0 0 6.2076 4.8297 7.4968 5.333 8 6.6221 8.4899 7.9113 10.0751 9.4965 10.5784 6.8567 1.732 0.366 0 9.641 0.866 2.366 5.18 9.1029 12.905 6.7894 7.74 6.4847 5.4847 7.9462 5.9847 6.9847 4.9847 8.8967 6.4847 5.4847 10.0534 10.7977 10.2597 11.9545 11.7483 11.2102 13.1112 12.3669 14.0617 12.5731 14.268 13.5237 0.866 1.366 8.3596 7.8273 7.3265 7.8588 5.9847 4.5906 7.6047 4.3647 6.7947 5.1747 8.6415 10.6699 9.7982 12.2097 11.338 13.3665 11.7776 14.5232 12.1117 14.8573 13.6515 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 12 12 13 16 17 19 21 21 22 23 24 24 27 27 28 29 30 31 13 15 12 15 13 16 17 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 2021.05.07 552 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000001600000003060C000000000005801F400001F00100800000C08C19E143CC8F2C99200A80335F75C0082802031022008D9A13864980820F2C09191842008609400C8C8071889C08E80008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-anilinophenyl)-3-(1H-indol-3-yl)propanamide;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)-3-(1H-indol-3-yl)propanamide;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)-3-(1<I>H</I>-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-anilinophenyl)-3-(1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-indol-3-yl)-N-(4-phenylazanylphenyl)propanamide;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)-3-(1H-indol-3-yl)propionamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O.C2HF3O2/c27-23(15-10-17-16-24-22-9-5-4-8-21(17)22)26-20-13-11-19(12-14-20)25-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-9,11-14,16,24-25H,10,15H2,(H,26,27);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSWHKPOPBJKXFR-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 C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)CCC3=CNC4=CC=CC=C43.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)CCC3=CNC4=CC=CC=C43.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