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 53 54 50 51 52 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 4.8453 4.1108 4.5896 6.1992 6.5959 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 -2.7907 -3.2695 -4.004 -5.1434 -4.3615 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 796 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07BB000000000000000000000000000000162C4000030600000000000005801FE00001E00100000000C0CC19E063EC6F3CD9400A8033577540082882031222008D9A13E6CD80C26F2C4F59B84302864D431C8E907BCD9F29E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 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 2.0.2 LexiChem openeye.com 2011.04.04 3-[1-[3-(dimethylamino)propyl]-5-methoxy-3-indolyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H-indol-3-yl)-3-pyrroline-2,5-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 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 1.0.3 InChI nist.gov 2011.04.04 LLJJDLHGZUOMQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 442.200491 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C26H26N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 442.50964 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 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 3.384 Cactvs xemistry.com 2011.04.04 79.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 442.200491 33 0 0 0 0 0 0 0 1 11