68819716 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 17 17 17 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 11 1 1 2 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 29 31 31 32 32 32 33 33 34 34 35 35 35 37 37 38 38 38 39 40 40 41 41 41 42 42 42 43 43 44 45 45 45 46 46 22 23 14 29 41 30 36 45 46 82 14 15 18 30 32 35 39 42 44 13 14 16 17 15 19 20 21 22 47 48 49 24 50 51 23 52 25 53 26 54 27 25 29 31 55 28 30 28 56 57 33 34 58 37 59 60 36 61 36 62 38 63 64 39 40 65 66 67 68 43 69 70 71 72 46 73 74 44 75 76 79 80 81 77 78 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 14 16 17 3 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 3.7403 0.4016 7.1428 5.5295 4.8779 7.4944 1.5852 14.2831 3.9459 8.2017 11.6474 3.9459 2.9997 4.5295 2.9997 4.7559 3.6385 4.2566 2.1336 2.1336 5.6688 4.6531 1.2676 3.5887 1.2676 6.4788 5.4632 6.376 3.8994 7.3916 2.6102 9.1145 3.2315 1.9424 8.0989 2.253 9.9245 8.9089 10.8374 9.8217 5.1885 12.5603 10.6318 11.5446 0.6067 13.3703 4.2285 3.448 3.0485 4.6391 4.8035 2.1336 2.1336 5.7325 0.7307 5.3994 6.8782 2.4176 8.7669 9.5598 3.4241 1.3357 7.828 7.5026 9.2725 9.4111 8.5453 10.9011 9.2558 4.5992 5.3812 5.7779 12.2127 13.0055 10.568 12.0468 13.7179 12.925 0.7345 0 0.4788 14.7854 7.9903 6.1961 11.3183 5.1961 1.5398 5.3623 0.4637 7.0693 4.3914 6.9434 7.2995 6.0009 5.6961 5.1961 4.6961 6.5872 6.9525 3.4409 6.1961 4.1961 6.1789 7.582 5.6961 2.6966 4.6961 6.7653 8.1683 7.76 1.7461 6.357 2.9028 6.5351 1.0018 2.1585 7.9381 1.208 7.1215 8.5245 6.7131 8.1162 0.5893 6.8912 8.7025 8.2942 0.6699 7.4776 7.143 7.5424 6.7619 2.953 3.7329 6.8161 3.5761 5.5622 4.3861 8.785 8.1236 3.4921 6.0217 6.1036 0.4124 2.2864 8.4958 7.7682 8.0222 8.888 9.0267 6.0964 8.3693 0.3967 0 0.7819 6.3778 6.4598 9.3193 8.6578 7.991 7.909 1.2766 0.7978 0.0632 7.4328 8 8 3 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 13 13 15 16 16 19 20 21 22 23 24 24 26 27 29 31 33 34 37 37 40 43 39 44 17 15 19 20 21 22 23 25 26 27 25 29 31 28 28 33 34 36 36 39 40 43 44 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000800000E0EE19A263EC6930C1600A8023577540082882035272008D8213E6ED80E37F2C5F79B84312867C615D8E9879CF8EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-[[1-(2-hydroxyethyl)-3-pyridin-1-iumyl]methyl]benzamide;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-<I>N</I>-ethyl-<I>N</I>-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-[[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]methyl]benzamide;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H36Cl2N3O5.ClH/c1-5-39(21-23-7-6-14-38(20-23)15-16-41)33(42)24-9-12-30(37)28(17-24)35(2)29-18-26(36)10-13-31(29)40(34(35)43)22-25-8-11-27(44-3)19-32(25)45-4;/h6-14,17-20,41H,5,15-16,21-22H2,1-4H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPIYYJSXVIPCPG-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.172054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H36Cl3N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 685.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)CCO)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)CCO)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.172054 46 1 0 1 0 0 0 0 2 -1