18753024 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 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 22 23 24 25 25 26 26 27 28 29 29 31 31 32 32 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 40 40 41 41 41 42 43 21 23 75 13 28 38 30 33 41 13 14 17 30 34 35 42 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 36 58 59 37 60 61 39 40 62 63 64 65 66 67 42 68 43 69 70 71 72 73 74 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 2 1 1 1 1 1 2 1 1 1 2 1 2 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 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 3.7403 0.4016 5.6067 5.5295 4.8779 7.4944 1.5852 3.9459 8.2017 11.5446 3.9459 2.9997 4.5295 2.9997 4.7559 3.6385 4.2566 2.1336 2.1336 5.6688 4.6531 3.5887 1.2676 1.2676 6.4788 5.4632 6.376 3.8994 2.6102 7.3916 3.2315 1.9424 2.253 9.1145 8.0989 9.9245 8.9089 5.1885 9.8217 10.8374 0.6067 10.6318 11.6474 4.2285 3.448 3.0485 4.6391 4.8035 2.1336 2.1336 5.7325 0.7307 5.3994 6.8782 2.4176 3.4241 1.3357 8.7669 9.5598 7.828 7.5026 9.2725 9.4111 8.5453 4.5992 5.3812 5.7779 9.2558 10.9011 0.7345 0 0.4788 10.568 12.2134 6.6067 7.9903 6.1961 11.3182 5.1961 1.5398 5.3623 0.4637 4.3914 6.9434 8.2942 6.0009 5.6961 5.1961 4.6961 6.5872 6.9525 3.4409 6.1961 4.1961 6.1789 7.582 2.6966 5.6961 4.6961 6.7653 8.1683 7.76 1.7461 2.9028 6.357 1.0018 2.1585 1.208 6.5351 7.9381 7.1215 8.5245 0.5893 8.1162 6.7131 0.6699 8.7025 7.2995 7.143 7.5424 6.7619 2.953 3.7329 6.8161 3.5761 5.5622 4.3861 8.785 8.1236 3.4921 0.4124 2.2864 6.0217 6.1036 8.4958 7.7682 8.0222 8.888 9.0267 0.3967 0 0.7819 8.3693 6.0964 1.2766 0.7978 0.0632 9.3193 7.0464 11.3182 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 36 36 39 40 42 43 16 14 18 19 20 21 23 24 25 26 28 29 24 27 27 31 32 33 33 39 40 42 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 935 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 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-(4-pyridylmethyl)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-(pyridin-4-ylmethyl)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>-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(4-pyridylmethyl)benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-12-14-36-15-13-21)31(39)22-7-10-28(35)26(16-22)33(2)27-17-24(34)8-11-29(27)38(32(33)40)20-23-6-9-25(41-3)18-30(23)42-4;/h6-18H,5,19-20H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RBCSOJBFFUQHKN-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=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(CC1=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 2021.05.07 639.145840 43 1 0 1 0 0 0 0 2 -1