2396 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 22 23 24 24 25 26 26 27 27 28 28 28 29 29 29 30 30 31 19 21 8 9 12 19 21 41 15 28 29 22 23 45 10 11 12 10 17 13 32 33 18 14 19 34 15 35 36 16 21 37 38 20 23 24 39 25 40 22 26 27 42 25 43 44 30 46 31 47 48 49 50 51 52 53 31 54 55 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 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 7.6224 5.5582 5.5521 6.8161 8.1305 2.7457 5.5521 4.6059 5.8628 4.6059 5.8628 6.1358 6.8413 5.2764 7.152 4.2764 3.7399 3.7399 6.8144 3.6942 5.8656 2.7431 3.6914 2.8739 2.8739 3.9021 2 8.4411 8.7983 3.159 2.2079 5.249 5.8422 6.7558 7.4551 6.8619 6.5382 7.1314 3.7399 3.7399 7.3183 3.883 2.3369 2.3369 2.2448 4.4918 1.4103 7.8518 8.6337 9.0305 9.2598 9.2124 8.3368 3.2879 1.7472 0.9978 3.8492 -1.2804 2.587 -3.5939 1.594 0.3291 -0.9757 -2.2309 0.0243 1.2796 -0.4757 -2.4371 2.0896 -3.3876 2.0914 -1.4756 0.5243 1.587 2.8971 2.8976 2.5881 1.2876 -0.9757 0.0243 3.8752 3.2572 -4.5444 -2.8496 4.5444 4.2354 -2.3182 -2.8506 -0.4757 -2.3498 -1.8175 -3.475 -4.0073 -2.0956 1.1444 2.9505 0.698 -1.2856 0.3343 1.2287 4.0668 3.0656 -4.737 -5.1337 -4.3518 -3.2636 -2.3881 -2.4355 5.1508 4.6502 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 8 8 10 16 16 17 18 20 20 22 24 26 27 30 8 12 22 23 10 12 10 17 18 20 23 24 25 22 26 27 25 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 748 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000000000000000000000000000000162C4000030600000000000005801FE00001E00100000000C08C19E043EC0F3CD9000A8033577540082802031022008D9A13864D80820F2C0D591842008609420C8C9071C89C09E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]-3-indolyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1<I>H</I>-indol-3-yl)pyrrole-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)-3-pyrroline-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMGUOJYZJKLOLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.18992602 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H24N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.18992602 31 0 0 0 0 0 0 0 1 -1