11635995 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 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 24 25 26 26 27 29 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 36 38 38 38 39 39 40 40 40 41 41 42 42 43 44 45 45 45 21 22 13 29 40 28 37 45 10 13 14 17 28 31 33 43 44 12 13 15 16 14 18 19 20 21 46 47 48 23 49 50 22 51 25 52 24 53 26 25 29 30 27 28 54 27 55 56 34 35 57 32 58 59 36 60 61 38 62 63 37 64 37 65 39 66 67 68 69 70 41 42 71 72 73 43 74 44 75 76 77 78 79 80 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 15.6759 5.5443 9.8001 14.8659 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 8.0772 2.866 7.0616 7.9744 8.99 5.4978 4.2086 10.7129 11.5229 9.6973 4.8299 3.5408 12.4358 3.8514 10.5073 13.2458 6.787 13.143 14.1587 13.953 14.9687 2.2051 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 11.8705 11.0777 9.4264 9.101 5.0225 2.9341 12.0882 12.881 10.8709 11.0095 10.1437 6.1976 6.9796 7.3763 12.5771 14.2224 13.8893 15.5347 2.3329 1.5984 2.0772 3.2291 1.435 0.435 -3.2213 0.6011 -4.2975 4.2975 -0.3698 2.1822 3.7111 1.2397 0.935 0.435 -0.065 1.8261 2.1913 -1.3203 1.435 -0.565 1.4178 2.8208 0.935 -2.0646 2.0041 -0.065 3.4072 2.9988 1.5958 -3.0151 -1.8584 1.7739 2.3603 3.1769 -3.7594 -2.6027 1.952 -3.5532 3.7633 2.5384 -4.1718 3.533 2.13 4.1194 2.7164 -4.0913 2.3818 2.7813 2.0007 -1.8082 -1.0283 2.055 -1.185 0.801 -0.375 4.0239 3.3624 -1.269 1.2605 1.3424 2.8737 2.7917 3.7346 3.007 -4.3487 -2.4748 1.4386 1.5205 3.2611 4.1269 4.2655 -4.3645 -4.7612 -3.9792 3.7862 1.5133 4.7362 2.4633 -3.4846 -3.9634 -4.6979 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 24 26 29 30 34 35 39 39 41 42 43 44 16 14 18 19 20 21 22 25 24 26 25 29 30 27 27 34 35 37 37 41 42 43 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 998 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 00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02040000000E0EC19A263EC693181400A8023577540082882035272028D8213E6EDA0C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000 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-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzamide 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-[3-(1-oxido-4-pyridin-1-iumyl)propyl]benzamide 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>-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzamide 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-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzamide 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-[3-(1-oxidanidylpyridin-1-ium-4-yl)propyl]benzamide 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-[3-(1-oxidopyridin-1-ium-4-yl)propyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H35Cl2N3O5/c1-5-38(16-6-7-23-14-17-39(43)18-15-23)33(41)24-9-12-30(37)28(19-24)35(2)29-20-26(36)10-13-31(29)40(34(35)42)22-25-8-11-27(44-3)21-32(25)45-4/h8-15,17-21H,5-7,16,22H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WREHWIIWPPQZFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 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(CCCC1=CC=[N+](C=C1)[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(CCCC1=CC=[N+](C=C1)[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 84.5 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