18752971 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 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 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 1 2 3 4 5 5 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 24 25 26 26 27 29 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 37 37 37 38 38 38 39 39 40 40 40 41 41 42 42 43 43 43 44 45 21 22 81 13 29 40 28 36 43 13 14 17 28 31 32 44 45 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 33 58 59 38 60 61 37 62 63 36 64 36 65 39 66 67 68 69 70 41 42 71 72 73 44 74 45 75 76 77 78 79 80 1 1 1 2 1 1 2 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 81 3.7403 0.4016 6.4681 5.5295 4.8779 7.4944 1.5852 3.9459 8.2017 13.2675 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 6.4788 1.2676 5.4632 6.376 7.3916 3.8994 2.6102 9.1145 8.0989 9.9245 3.2315 1.9424 2.253 10.8374 8.9089 11.6474 5.1885 11.5446 12.5603 0.6067 12.3546 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 7.828 7.5026 10.2721 9.4793 3.4241 1.3357 10.4898 11.2826 9.2725 9.4111 8.5453 4.5992 5.3812 5.7779 10.9786 12.624 0.7345 0 0.4788 12.2909 13.9363 7.4681 7.9903 6.1961 11.4963 5.1961 1.5398 5.3623 0.4637 4.3914 6.9434 8.4723 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 6.7653 4.6961 8.1683 7.76 6.357 1.7461 2.9028 6.5351 7.9381 7.1215 1.0018 2.1585 1.208 6.7131 8.5245 7.2995 0.5893 8.2942 6.8912 0.6699 8.8806 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 8.4958 7.7682 7.6349 7.5529 0.4124 2.2864 6.1997 6.2817 8.0222 8.888 9.0267 0.3967 0 0.7819 8.5474 6.2745 1.2766 0.7978 0.0632 9.4973 7.2244 11.4963 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 44 45 16 14 18 19 20 21 22 25 24 26 25 29 30 27 27 34 35 36 36 41 42 44 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 966 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C2772C5B79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000 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-(4-pyridyl)propyl]benzamide;hydrochloride 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-pyridin-4-ylpropyl)benzamide;hydrochloride 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-pyridin-4-ylpropyl)benzamide;hydrochloride 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-pyridin-4-ylpropyl)benzamide;hydrochloride 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-pyridin-4-ylpropyl)benzamide;hydrochloride 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-(4-pyridyl)propyl]benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H35Cl2N3O4.ClH/c1-5-39(18-6-7-23-14-16-38-17-15-23)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(43-3)21-32(25)44-4;/h8-17,19-21H,5-7,18,22H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GJELPANLLRSHHE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.177140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H36Cl3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCCC1=CC=NC=C1)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(CCCC1=CC=NC=C1)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 72 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.177140 45 1 0 1 0 0 0 0 2 -1