10461270 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 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 29 29 30 30 31 31 32 32 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 40 40 40 41 41 42 20 22 12 27 37 28 33 40 12 13 16 28 32 34 39 42 11 12 14 15 13 17 18 19 20 43 44 45 21 46 47 22 48 23 49 24 50 25 27 29 23 51 26 28 26 52 53 30 31 54 33 55 33 56 35 57 58 36 59 60 38 39 61 62 63 64 65 66 41 67 68 69 70 71 42 72 73 1 1 2 1 1 2 1 1 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 11 12 14 15 1 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 5.3387 2 7.1279 6.4763 9.0928 3.1836 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 8.99 4.2086 4.8299 3.5408 10.7129 3.8514 9.6973 11.5229 10.5073 6.787 11.4201 12.4358 2.2051 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 10.3653 11.1582 9.4264 9.101 10.8709 11.0095 10.1437 6.1976 6.9796 7.3763 10.8542 12.4995 2.3329 1.5984 2.0772 12.1664 13.6452 3.4072 1.613 0.613 -3.0433 0.7792 -4.1194 -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 1.7739 -1.6803 -3.5814 -2.4246 1.952 -3.3751 3.355 2.5384 3.9414 -3.9938 3.533 2.13 -3.9132 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 1.4386 1.5205 3.9127 3.1851 3.4391 4.3049 4.4436 -4.1864 -4.5831 -3.8012 3.7862 1.5133 -3.3065 -3.7854 -4.5199 4.7362 4.0747 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 13 14 14 17 18 19 20 21 21 22 24 25 27 29 30 31 35 35 38 41 39 42 15 13 17 18 19 20 22 23 24 25 27 29 23 26 26 30 31 33 33 38 39 41 42 0 Compound Canonicalized 5 2019.01.04 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 0 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 00000371E07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000000000E0EC19A263EC693081400A8023577540082882035272008D8213E6ED80C27F2C5F79B84312867C615C8E9879CF8EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-(3-pyridinylmethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[(3<I>R</I>)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-<I>N</I>-ethyl-<I>N</I>-(pyridin-3-ylmethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-3-[(3R)-5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[(3R)-5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-(3-pyridylmethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UENRBNCNIZQNTR-XIFFEERXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.1691619 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H31Cl2N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 604.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CN=CC=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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)[C@]3(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 72 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.1691619 42 1 1 0 0 0 0 0 1 -1