11686065 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 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 7 -1 10 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 28 30 30 31 31 31 32 32 33 33 34 34 34 36 36 37 37 37 38 39 39 40 40 40 41 41 42 42 42 43 44 44 44 45 45 21 22 13 28 40 29 35 44 45 13 14 17 29 31 34 38 42 43 12 13 15 16 14 18 19 20 21 46 47 48 23 49 50 22 51 24 52 25 53 26 24 28 30 54 27 29 27 55 56 32 33 57 36 58 59 35 60 35 61 37 62 63 38 39 64 65 66 67 41 68 69 70 71 43 72 45 73 74 75 76 77 78 79 80 1 1 2 1 1 2 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 11 12 13 15 16 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 5.3387 2 7.1279 6.4763 9.0928 3.1836 15.8815 5.5443 9.8001 13.2458 5.5443 4.5981 6.1279 4.5981 6.3543 5.2369 5.855 3.732 3.732 7.2672 6.2515 2.866 5.1871 2.866 8.0772 7.0616 7.9744 5.4978 8.99 4.2086 10.7129 4.8299 3.5408 9.6973 3.8514 11.5229 10.5073 12.4358 11.4201 6.787 12.2302 14.1587 13.143 2.2051 14.9687 5.8269 5.0464 4.6469 6.2375 6.4019 3.732 3.732 7.3309 2.3291 6.9978 8.4766 4.016 10.3653 11.1582 5.0225 2.9341 9.4264 9.101 10.8709 11.0095 10.1437 12.4995 10.8542 6.1976 6.9796 7.3763 12.1664 13.8111 14.6039 13.6452 2.3329 1.5984 2.0772 15.3163 14.5234 3.4072 1.613 0.613 -3.0433 0.7792 -4.1194 2.4862 -0.1917 2.3603 2.7164 1.4178 1.113 0.613 0.113 2.0041 2.3694 -1.1422 1.613 -0.387 1.5958 2.9988 1.113 -1.8865 0.113 2.1822 3.5852 3.1769 -2.837 1.7739 -1.6803 1.952 -3.5814 -2.4246 3.355 -3.3751 2.5384 3.9414 2.13 3.533 -3.9938 4.1194 2.3081 3.7111 -3.9132 2.8945 2.5599 2.9593 2.1788 -1.6301 -0.8502 2.233 -1.007 0.9791 -0.197 4.2019 3.5405 -1.091 1.4386 1.5205 -4.1707 -2.2968 3.9127 3.1851 3.4391 4.3049 4.4436 1.5133 3.7862 -4.1864 -4.5831 -3.8012 4.7362 1.7947 1.8766 4.0747 -3.3065 -3.7854 -4.5199 3.4079 3.3259 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 10 10 11 12 12 14 15 15 18 19 20 21 22 23 23 25 26 28 30 32 33 36 36 39 41 38 43 16 14 18 19 20 21 22 24 25 26 24 28 30 27 27 32 33 35 35 38 39 41 43 0 Compound Canonicalized 5 2010.01.29 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 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EE19A263EC6930C1400A8023577540082882035272008D8213E6ED80E27F2C5F79B84312867C615D8E9879CF8EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-ethylamino]methyl]-1-pyridin-1-iumyl]ethanolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]ethanolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]ethanolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanolate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H35Cl2N3O5/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/h6-14,17-20H,5,15-16,21-22H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JRQHDPLCKDPODO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.1953766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H35Cl2N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 648.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)CC[O-])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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)CC[O-])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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.1953766 45 1 0 1 0 0 0 0 1 -1