3499 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 23 24 25 26 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 23 33 20 22 9 11 12 20 22 44 16 29 30 25 26 46 10 12 13 10 19 18 14 34 35 36 15 20 16 37 38 17 22 39 40 21 26 23 41 24 42 25 27 24 43 28 45 31 47 32 48 49 50 51 52 53 54 32 55 56 57 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 2.866 5.1346 8.4843 6.4103 6.7238 5.696 9.4221 6.4103 5.4641 5.4641 6.721 6.9939 6.721 6.0531 7.6726 6.3638 8.4806 4.5981 4.5981 6.1346 9.4263 7.6743 3.732 3.732 10.0112 8.478 9.8362 11.0061 6.0066 4.7175 10.831 11.416 2 7.1035 7.2679 7.6139 5.6706 5.5062 6.7464 6.9107 4.5981 4.5981 3.1951 6.5332 7.9751 9.6106 9.4735 11.3688 5.4173 6.1992 6.5959 4.8453 4.1108 4.5896 11.0852 12.0328 1.69 1.4631 2.31 1.5908 3.1578 4.2398 -0.2139 3.9641 -3.6036 0.7589 1.3956 0.0908 1.0908 -1.1644 0.5908 2.3461 -1.9087 2.6534 -2.8593 2.0642 1.5908 -0.4092 3.1561 2.3706 3.6534 1.0908 0.0908 1.5596 1.0702 3.2828 1.6607 -4.5541 -3.3973 3.3838 2.5728 1.0908 -1.6523 -0.8724 0.5908 -1.4208 -2.2008 -3.3472 -2.5672 2.2108 -1.0292 -0.2192 4.5541 0.7075 0.1683 3.7856 1.1578 -4.7467 -5.1434 -4.3615 -2.7907 -3.2695 -4.004 3.9494 2.6355 1.6278 0.7808 0.5539 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 9 9 10 17 17 18 19 21 21 23 25 27 28 31 9 12 25 26 10 12 10 19 18 21 26 23 24 25 27 24 28 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 796 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000000000000000000000000000000162C4000030600000000000005801FE00001E00100000000C0CC19E063EC6F3CD9400A8033577540082882031222008D9A13E6CD80C26F2C4F59B84302864D431C8E907BCD9F29E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[3-(dimethylamino)propyl]-5-methoxy-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]-5-methoxy-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]-5-methoxyindol-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]-5-methoxyindol-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]-5-methoxy-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]-5-methoxy-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/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LLJJDLHGZUOMQP-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 2021.10.14 442.20049070 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)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=C1C=CC(=C2)OC)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 79.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.20049070 33 0 0 0 0 0 0 0 1 -1