71244924 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 13 18 7 9 13 8 10 15 14 16 41 24 25 47 8 11 30 31 32 10 33 34 35 36 12 14 16 17 18 37 38 39 40 19 21 42 20 22 43 23 24 22 44 45 25 26 46 27 28 48 29 49 29 50 51 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 7 3 8 11 30 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 6.3246 7.9244 5.9674 4.6318 4.6783 8.9312 4.9889 4.3211 6.2781 5.6103 4.6783 3.732 6.6353 5.2619 3.9639 3.732 2.866 7.6138 2.866 8.2816 2 2 9.2704 8.0724 9.6739 9.8609 10.6681 10.8551 11.2587 5.403 3.7742 3.9385 6.825 6.6607 6.1366 5.379 5.8819 4.4254 3.5498 3.5024 4.8709 2.866 2.866 1.4631 1.4631 7.5052 8.9928 9.6107 10.9183 11.2213 11.875 -1.1253 0.9819 0.5695 2.0581 -2.1967 -2.1855 0.3633 1.1076 1.52 2.2643 -0.5872 -0.892 -0.1748 -1.392 2.8024 -1.892 -0.392 0.0314 -2.392 -0.7129 -0.892 -1.892 -0.6098 -1.6847 -1.5248 0.1971 -1.6328 0.0892 -0.8258 -0.0982 1.3996 0.6197 1.228 2.0079 2.592 2.8396 -1.392 3.2165 3.2639 2.3883 -2.786 0.228 -3.012 -0.582 -2.202 -1.9349 -2.8024 0.7644 -2.2 0.5895 -0.8927 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 11 11 12 12 16 17 19 20 20 21 23 23 25 26 27 28 14 16 24 25 11 12 14 16 17 19 21 22 23 24 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000162C000003C608000000000005801FE00001E00100000000C2CC19E043EC0F3C99000A803B577540082802035022008D9A1B864D80860FAC0D5B1942188609600C8C9C71C89C09E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazin-1-yl]ethane-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-1-piperazinyl]ethane-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1<I>H</I>-indol-3-yl)-2-[2-(1<I>H</I>-indol-3-yl)-4-methylpiperazin-1-yl]ethane-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methylpiperazin-1-yl]ethane-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazin-1-yl]ethane-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazino]ethane-1,2-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N4O2/c1-26-10-11-27(21(14-26)17-12-24-19-8-4-2-6-15(17)19)23(29)22(28)18-13-25-20-9-5-3-7-16(18)20/h2-9,12-13,21,24-25H,10-11,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RVXVFUJMMKZWBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.17427596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(C(C1)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(C(C1)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.17427596 29 1 0 1 0 0 0 0 1 -1