72679338 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 17 17 17 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 1 1 1 2 3 4 5 6 6 7 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 25 25 27 27 28 29 30 30 31 31 31 32 32 32 33 33 34 34 36 36 37 37 37 38 38 39 39 39 40 41 41 42 42 42 43 21 22 75 13 26 29 39 35 42 13 14 17 26 31 32 40 43 12 13 15 16 14 18 20 19 21 44 45 46 23 47 48 22 49 25 26 24 50 27 24 29 30 51 28 52 28 53 54 33 34 55 36 56 57 37 58 59 35 60 35 61 38 40 62 63 64 41 65 66 67 68 69 43 70 71 72 73 74 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 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 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 9.3859 3.4006 0 8.2945 5.9292 7.8768 4.5842 6.9449 6.6364 4.6051 6.9449 5.9986 7.5285 5.9986 7.7549 6.6375 7.2555 5.1326 7.6521 5.1326 8.6677 4.2666 6.5877 4.2666 8.4621 6.7392 9.4778 9.375 6.8983 5.6092 5.7236 7.4465 6.2305 4.9413 5.252 5.6208 7.3437 6.4308 8.1875 4.708 6.328 3.6056 5.4152 7.2275 6.4469 6.0475 7.6381 7.8024 5.1326 5.1326 3.7297 8.3984 10.0437 9.8772 5.4166 5.1052 5.5726 7.7173 8.0428 6.4231 4.3347 7.9604 7.2799 6.727 6.9968 7.5982 8.3801 8.7768 4.2057 6.8302 3.7335 2.999 3.4778 5.3514 1 5.483 6.1961 6.2472 4.5534 7.4039 1.5398 0.4637 4.3914 8.985 11.791 6.0009 5.6961 5.1961 4.6961 6.5872 6.9525 3.4409 6.1961 7.582 4.1961 6.1789 5.6961 2.6966 4.6961 8.1683 7.9903 6.7653 7.76 1.7461 2.9028 9.3933 9.5714 1.0018 2.1585 1.208 10.388 10.5661 10.9744 0.5893 10.7963 11.9691 0.6699 12.3774 7.143 7.5424 6.7619 2.953 3.7329 6.8161 3.5761 4.3861 8.785 6.5122 8.1236 3.4921 9.4376 8.792 9.0136 9.7412 0.4124 2.2864 10.6298 11.1828 10.5023 10.7212 0.3967 0 0.7819 10.4327 12.3326 1.2766 0.7978 0.0632 12.9941 6.2472 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 27 29 30 33 34 36 36 38 41 40 43 16 14 18 20 19 21 22 25 24 27 24 29 30 28 28 33 34 35 35 38 40 41 43 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 941 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C27F2C5F79B84312867C615C8E9879CFBEE8FA0004028001B00004000805000360000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-(3-pyridinylmethyl)benzamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-<I>N</I>-ethyl-<I>N</I>-(pyridin-3-ylmethyl)benzamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-2-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloranyl-2-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-2-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-8-7-15-36-18-21)31(39)25-9-6-10-27(35)30(25)33(2)26-16-23(34)12-14-28(26)38(32(33)40)20-22-11-13-24(41-3)17-29(22)42-4;/h6-18H,5,19-20H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DRQOXZJWZHECAP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.145840 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H32Cl3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 641.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CN=CC=C1)C(=O)C2=C(C(=CC=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=CN=CC=C1)C(=O)C2=C(C(=CC=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 72 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.145840 43 1 0 1 0 0 0 0 2 -1