53385112 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 35 9 9 9 8 8 8 7 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 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 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31 32 32 33 34 27 34 34 34 20 35 55 35 14 15 38 20 23 46 26 29 50 31 33 13 14 16 15 17 19 18 20 36 37 21 39 22 40 41 42 43 22 44 45 24 25 27 47 28 48 27 28 49 30 31 32 51 52 33 53 54 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 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 8.1077 3.6486 4.0147 5.0147 5.1722 6.2467 5.3807 3.2152 4.815 8.7291 10.3289 3.2152 2.269 3.7988 2.269 3.5259 1.403 1.403 4.7988 4.5044 0.5369 0.5369 5.7935 6.4614 6.1042 7.7506 7.4399 7.0827 9.0397 8.3719 10.0182 8.6825 9.661 4.5147 5.3807 3.5053 2.912 3.4078 1.403 1.403 4.7988 5.4188 4.7988 0 0 4.401 6.2688 5.6901 7.2753 9.1431 7.7652 10.4323 8.2685 9.8537 6.7836 3.4558 11.1625 12.5285 10.7965 2.8372 11.6625 13.1625 0.8153 4.532 5.3569 7.4641 2.4247 2.12 1.62 1.12 3.3752 2.62 0.62 1.62 3.5815 2.12 1.12 4.7382 3.9939 5.6887 5.1506 4.2001 5.895 6.3074 7.0517 6.5136 8.0022 8.2084 11.6625 12.1625 3.9949 3.4626 0.2259 3.24 0 1 1.62 2.24 2.43 0.81 4.9935 3.4046 6.1502 6.4843 4.8954 6.9238 6.0521 8.4637 8.7978 11.9725 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 15 17 18 21 23 23 24 25 26 26 29 29 30 32 14 15 31 33 13 14 15 17 18 21 22 22 24 25 27 28 27 28 30 31 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BB1800010000000000000000000000001600000003C608000000000005801FC00001F0050080001AC08C19E143EC8F2C99200A80335F75C0082802031122408D9213874B80860F2C09591942008609400C8CA171C89C09E80008000010200080001000002040010000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-bromo-4-(3-pyridylamino)phenyl]-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-[3-bromo-4-(3-pyridinylamino)phenyl]-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>-[3-bromo-4-(pyridin-3-ylamino)phenyl]-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-[3-bromo-4-(pyridin-3-ylamino)phenyl]-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 N-[3-bromanyl-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)ethanamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-bromo-4-(3-pyridylamino)phenyl]-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/C22H19BrN4O.C2HF3O2/c1-14-18(17-6-2-3-7-20(17)25-14)12-22(28)27-15-8-9-21(19(23)11-15)26-16-5-4-10-24-13-16;3-2(4,5)1(6)7/h2-11,13,25-26H,12H2,1H3,(H,27,28);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DMXJOWQAYYQABK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.06709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20BrF3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 549.3 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=CN=CC=C4)Br.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=CN=CC=C4)Br.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.06709 35 0 0 0 0 0 0 0 2 -1