68819374 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 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 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 2 3 4 4 5 6 6 7 8 8 8 9 9 9 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 22 23 24 25 25 26 26 27 28 29 29 31 31 32 32 34 34 34 35 36 36 36 37 37 37 38 38 39 39 39 40 40 41 42 42 43 21 23 13 28 36 30 33 39 35 13 14 17 30 34 35 41 43 12 13 15 16 14 18 19 20 21 44 45 46 22 47 48 23 49 24 50 25 51 26 28 29 24 52 27 30 27 53 54 31 32 55 33 56 33 57 37 58 59 38 60 61 62 63 64 65 40 41 66 67 68 42 69 70 43 71 72 1 1 2 1 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 5.3387 2 7.1279 6.4763 9.0928 3.1836 10.8157 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 5.1871 2.866 2.866 8.0772 7.0616 7.9744 5.4978 4.2086 8.99 4.8299 3.5408 3.8514 9.6973 10.7129 6.787 10.5073 11.5229 2.2051 11.4201 12.4358 12.2302 13.143 5.8269 5.0464 4.6469 6.2375 6.4019 3.732 3.732 7.3309 2.3291 6.9978 8.4766 4.016 5.0225 2.9341 9.4264 9.101 6.1976 6.9796 7.3763 10.8709 11.0095 10.1437 2.3329 1.5984 2.0772 10.8542 12.4995 12.1664 13.6452 3.4072 1.613 0.613 -3.0433 0.7792 -4.1194 0.9573 -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 -1.8865 1.113 0.113 2.1822 3.5852 3.1769 -2.837 -1.6803 1.7739 -3.5814 -2.4246 -3.3751 3.355 1.952 -3.9938 3.9414 2.5384 -3.9132 3.533 2.13 4.1194 3.7111 2.5599 2.9593 2.1788 -1.6301 -0.8502 2.233 -1.007 0.9791 -0.197 4.2019 3.5405 -1.091 -4.1707 -2.2968 3.9127 3.1851 -4.1864 -4.5831 -3.8012 3.4391 4.3049 4.4436 -3.3065 -3.7854 -4.5199 3.7862 1.5133 4.7362 4.0747 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 22 23 25 26 28 29 31 32 38 38 40 42 41 43 16 14 18 19 20 21 23 24 25 26 28 29 24 27 27 31 32 33 33 40 41 42 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C27FAC5F79B8431A867C635C8E9C79CF9EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-N-ethyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-N-ethyl-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-<I>N</I>-ethylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-N-ethylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-N-ethyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]benzoyl]-N-ethyl-nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H29Cl2N3O5/c1-5-37(31(40)21-7-6-14-36-18-21)30(39)20-9-12-27(35)25(15-20)33(2)26-16-23(34)10-13-28(26)38(32(33)41)19-22-8-11-24(42-3)17-29(22)43-4/h6-18H,5,19H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEZGUCJLMABDJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.1484264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H29Cl2N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 618.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(C=C(C=C4)OC)OC)C)C(=O)C5=CN=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(C=C(C=C4)OC)OC)C)C(=O)C5=CN=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.1484264 43 1 0 1 0 0 0 0 1 -1