392758 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 16 9 9 9 8 8 8 8 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 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 6 -1 10 1 1 1 1 1 2 3 4 5 5 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 36 36 36 37 37 37 6 7 8 38 38 38 38 23 55 10 12 13 16 20 32 36 37 14 17 15 18 15 21 19 17 22 39 24 40 23 41 42 43 44 25 45 26 27 24 46 28 29 30 47 31 48 33 49 34 50 35 51 35 52 33 34 53 54 56 57 58 59 60 61 62 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 14 12 15 21 25 45 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 10.4441 12.1762 11.8101 10.8101 0.6069 9.5781 9.9441 10.9441 3.4787 3.7883 2.9395 4.2877 2.6697 3.9787 2.9787 4.7824 5.0904 1.6543 2.2937 3.2019 4.5665 5.3702 1.2732 0.9513 4.1597 4.9634 6.3647 4.7475 3.1652 5.5512 6.9525 3.3463 4.3408 2.7585 6.5458 3.5273 1.945 11.3101 5.6804 1.4695 2.4921 2.6997 2.8384 3.7042 5.1831 0.3454 4.3468 6.6169 5.3641 2.8008 5.2991 7.5691 4.7052 2.1419 0 6.9102 4.0289 3.8917 3.0257 2.0098 1.3284 1.8802 5.4272 6.4272 5.0612 6.7932 6.9023 4.9272 6.2932 4.5612 4.0417 3.0971 10.0438 4.6295 4.6295 5.5806 5.5806 3.098 4.0431 4.3973 6.3653 2.2871 6.3896 2.289 6.1566 5.166 7.3032 1.3754 2.3935 8.1122 7.4077 0.5664 1.5845 9.1302 9.0257 8.3212 0.6709 10.8528 10.1483 5.9272 4.2337 3.8054 6.9527 2.6506 1.7849 1.9235 6.3248 5.0347 1.3106 2.9599 8.0474 6.9061 0 1.6493 9.5273 8.386 6.7758 0.1693 10.4884 11.3544 11.2172 10.7649 10.2131 9.5317 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 12 12 13 13 14 14 15 16 18 19 22 22 23 25 25 26 27 28 29 30 31 32 32 10 12 13 16 14 17 15 18 15 21 19 17 24 23 26 27 24 28 29 30 31 33 34 35 35 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 764 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3980400000000000000000000000000162C000003060C000000016005801D400001F04080800000C0C819E1432C693080202A2032462447092042021A20018D8203E6C980826E2C2D1D384F40864C811C8D807B0D0F30E08400100000200001080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(dimethylamino)phenyl]methylene]-1-methyl-2-phenyl-pyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenyl-6-pyrazolo[1,5-a]indol-1-iumol;trifluoromethanesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenyl-pyrazolo[1,5-a]indol-1-ium-6-ol;tris(fluoranyl)methanesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(dimethylamino)benzylidene]-1-methyl-2-phenyl-pyrazol[1,5-a]indol-1-ium-6-ol;triflate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23N3O.CHF3O3S/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FCWQEEIPUGZKHR-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.14396192 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H24F3N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=C(C=C2N1C3=C(C2=CC4=CC=C(C=C4)N(C)C)C=C(C=C3)O)C5=CC=CC=C5.C(F)(F)(F)S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=C(C=C2N1C3=C(C2=CC4=CC=C(C=C4)N(C)C)C=C(C=C3)O)C5=CC=CC=C5.C(F)(F)(F)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 543.14396192 38 0 0 0 1 0 1 0 2 -1