68302207 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 73 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 6 6 6 6 8 8 9 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 32 32 33 5 10 21 7 22 5 8 13 14 7 12 17 18 11 7 15 19 20 10 25 11 16 23 24 26 34 22 27 35 36 37 38 39 40 16 41 42 43 44 45 46 47 48 49 50 51 52 53 54 30 55 56 29 57 58 59 60 61 62 28 63 31 64 32 65 31 66 33 67 68 69 70 71 33 72 73 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 5 1 3 11 9 34 3 1 15 6 41 16 9 42 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 4.6783 8.8568 4.6783 10.2506 5.2619 8.7619 9.2619 3.732 6.7619 3.732 6.2619 10.4598 5.4883 4.3709 8.2619 7.2619 11.2284 10.3534 9.6279 7.8958 4.9889 9.5938 7.6279 5.8958 2.866 2.866 11.3258 2 9.5938 4.3211 2 11.3258 10.4598 6.5719 5.8519 5.9905 5.1248 4.9609 4.1803 3.7809 8.5719 6.9519 11.3583 11.8346 11.0984 10.9701 10.4172 9.7367 9.9379 10.1648 9.3179 7.5858 7.3589 8.2058 5.3715 5.5359 7.9379 8.1648 7.3179 5.5858 5.3589 6.2058 2.866 2.866 11.8628 1.4631 9.0569 3.8596 3.907 4.7826 1.4631 11.8628 10.4598 1.5866 -1.9806 3.1961 -1.1758 2.3913 -0.2068 -1.0728 2.8913 1.5253 1.8913 2.3913 -2.1476 3.7824 4.1476 0.6593 0.6593 -0.9662 -0.1811 0.2932 -0.7068 0.6361 -2.6476 2.0253 1.0253 3.3913 1.3913 -2.6476 2.8913 -3.6476 -0.1082 1.8913 -3.6476 -4.1476 2.9283 3.2802 4.146 4.2847 4.3382 4.7376 3.9571 1.1962 0.1223 -1.5724 -0.8363 -0.36 -0.2449 0.4356 -0.1174 -0.2437 0.6032 0.8302 -0.1698 -1.0168 -1.2437 0.1482 0.9281 1.4884 2.3353 2.5622 1.5622 0.7153 0.4884 4.0113 0.7713 -2.3376 3.2013 -3.9576 0.3058 -0.5697 -0.5223 1.5813 -3.9576 -4.7676 1 8 8 8 8 8 1 8 8 8 8 8 8 8 5 8 8 10 12 12 15 22 25 26 27 28 29 32 11 10 25 26 22 27 16 29 28 31 32 31 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B0000000000000000000000000000000162000000306000000000000058014000001C00000000000E08C1180432C083000000A00324624400820000210200088800286488082022C09191842008608000C8C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethyl-hex-3-enylidene]-1-ethyl-3,3-dimethyl-indoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,3-dimethyl-2-indolyl)-2,2,5-trimethylhex-3-enylidene]-1-ethyl-3,3-dimethylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethylhex-3-enylidene]-1-ethyl-3,3-dimethylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethylhex-3-enylidene]-1-ethyl-3,3-dimethylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethyl-hex-3-enylidene]-1-ethyl-3,3-dimethyl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,3-dimethylindol-2-yl)-2,2,5-trimethyl-hex-3-enylidene]-1-ethyl-3,3-dimethyl-indoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H40N2/c1-10-33-25-18-14-12-16-23(25)30(6,7)26(33)21-28(2,3)19-20-29(4,5)27-31(8,9)22-15-11-13-17-24(22)32-27/h11-21H,10H2,1-9H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFEMCJSIEYOUFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.319149284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H40N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2C(C1=CC(C)(C)C=CC(C)(C)C3=NC4=CC=CC=C4C3(C)C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2C(C1=CC(C)(C)C=CC(C)(C)C3=NC4=CC=CC=C4C3(C)C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.319149284 33 0 0 0 2 0 2 0 1 -1