23640940 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 8 8 8 8 8 8 7 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 34 34 35 35 35 36 36 39 39 40 40 41 41 42 33 37 34 38 31 32 37 38 17 21 53 18 22 54 19 31 61 20 32 62 13 15 21 14 16 22 17 23 18 24 19 43 44 20 45 46 25 26 47 48 49 50 51 52 27 55 28 56 29 57 30 58 29 59 30 60 63 64 33 34 65 66 67 68 36 37 39 38 40 41 69 42 70 42 71 72 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 8.5458 9.7884 7.9244 10.4097 8.1886 8.4993 4.6783 9.6674 6.2781 8.7634 4.6783 8.7169 3.732 8.1333 4.9889 8.4062 3.732 8.7238 5.9674 9.0741 5.2619 9.6631 2.866 7.1391 2.866 8.3203 2 6.7355 2 7.3261 7.2566 9.4312 7.5673 9.1206 9.8349 10.1456 8.8564 9.4778 10.5028 11.1241 11.4813 11.792 4.9684 4.3751 7.8593 8.0237 5.988 6.5812 9.621 9.4566 5.8819 10.1634 4.8709 10.1709 2.866 6.773 2.866 8.6864 1.4631 6.1192 5.864 8.1567 1.4631 7.0759 7.5467 6.9534 8.5737 8.738 10.3102 11.3167 11.8954 12.3986 -2.9261 0.876 -4.8271 2.777 -1.2313 -0.2807 -8.0058 7.2593 -4.289 3.3151 -6.3963 5.9605 -6.701 6.7652 -5.4458 5.0099 -7.701 7.5722 -5.2396 4.2656 -7.201 6.2652 -6.201 6.8732 -8.201 8.4871 -6.701 7.7881 -7.701 8.5951 -4.0828 2.5708 -3.1323 1.6203 -1.7694 -0.8188 -1.9756 -0.0745 -2.5136 -0.6126 -2.3074 -1.3569 -4.8261 -5.3584 5.302 4.522 -5.8592 -5.3269 3.9736 4.7536 -7.201 5.899 -8.5951 7.6211 -5.581 6.3728 -8.821 8.9875 -6.391 7.855 -3.8276 3.1873 -8.011 9.1624 -2.5126 -3.045 1.9123 1.1324 -3.103 -0.0233 -2.7689 -1.229 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 11 12 12 13 13 14 14 17 18 23 24 25 26 27 28 35 35 36 39 40 41 17 21 18 22 13 21 14 22 17 23 18 24 25 26 27 28 29 30 29 30 36 39 40 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 872 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB800000000000000000000000000000162C000003060C000000000005801FE00001E00100000000C08E19E063CC8F2C99400A80335F75C0282802035022008D9A1786CD80A26F2C0B59D87310864D601D8E987DBC8E08E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl] benzene-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2-dicarboxylic acid bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[2-[2-(1<I>H</I>-indol-3-yl)ethylamino]-2-oxoethyl] benzene-1,2-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzene-1,2-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxidanylidene-ethyl] benzene-1,2-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,2-dicarboxylic acid bis[2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H30N4O6/c37-29(33-15-13-21-17-35-27-11-5-3-7-23(21)27)19-41-31(39)25-9-1-2-10-26(25)32(40)42-20-30(38)34-16-14-22-18-36-28-12-6-4-8-24(22)28/h1-12,17-18,35-36H,13-16,19-20H2,(H,33,37)(H,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CIZZFMCVQXUXLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.21653469 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H30N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CCNC(=O)COC(=O)C3=CC=CC=C3C(=O)OCC(=O)NCCC4=CNC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CN2)CCNC(=O)COC(=O)C3=CC=CC=C3C(=O)OCC(=O)NCCC4=CNC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 142 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.21653469 42 0 0 0 0 0 0 0 1 -1