44142637 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 16 8 8 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 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 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 28 29 29 30 31 31 32 33 33 33 34 34 34 14 30 25 33 26 34 7 8 15 22 32 49 7 9 10 13 9 12 14 11 35 16 17 18 19 16 36 21 37 38 39 40 20 23 26 41 25 42 22 43 29 44 24 27 45 27 31 28 28 46 47 30 48 50 32 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 8.5304 12.3898 12.3898 8.8062 2.5836 7.86 7.86 9.3898 8.8062 6.9939 6.1279 10.3898 6.9939 9.1168 9.1168 6.1279 5.2619 10.8898 10.8898 4.3958 10.0684 3.5298 5.2619 3.5298 11.8898 11.8898 4.3958 12.3898 10.0702 9.1196 2.5836 2 13.3898 13.3898 6.9939 6.9939 8.5275 9.3094 9.7062 5.591 10.5798 10.5798 4.3958 10.5694 5.7988 4.3958 13.0098 10.5724 2.391 8.9291 2.391 1.38 13.3898 14.0098 13.3898 13.3898 14.0098 13.3898 1.7563 0.923 -2.5411 -1.6138 -0.1137 -0.309 -1.309 -0.809 -0.0043 0.191 -0.309 -0.809 -1.809 0.9462 -2.5643 -1.309 0.191 -1.675 0.057 -0.309 1.2536 0.191 1.191 1.191 0.057 -1.675 1.691 -0.809 2.2536 2.5643 1.4957 0.691 0.923 -2.5411 0.811 -2.429 -2.7569 -3.1536 -2.3717 -1.619 -2.212 0.5939 -0.929 0.8883 1.501 2.311 -0.809 2.6172 -0.7031 3.1543 2.085 0.691 0.303 0.923 1.543 -3.1611 -2.5411 -1.9211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 6 7 8 10 11 12 12 13 14 17 17 18 19 20 21 22 23 24 24 25 26 29 31 14 30 7 8 22 32 7 9 10 13 9 11 16 18 19 16 21 20 23 26 25 22 29 24 27 27 31 28 28 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 681 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000400000000000000000000000000162C480003060C000000000005801FE00001E04100000000C0CC5DE06BEC7F3CD9408A403346744008388A0312A3048D9B83E6C980C27E2E4B19B84302865D015E8E807B0E0FC0EC8000348000200009000069000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-1-methyl-3-(2-thienyl)indole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-ylindole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-5-(1<I>H</I>-indol-6-yl)-1-methyl-3-thiophen-2-ylindole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-ylindole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-indole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-1-methyl-3-(2-thienyl)indole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H24N2O2S/c1-31-26-9-8-19(20-7-6-18-10-11-30-25(18)16-20)15-24(26)28(27-5-4-12-34-27)29(31)21-13-22(32-2)17-23(14-21)33-3/h4-17,30H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APPICPSGOKLAOX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.15584919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H24N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)C(=C1C5=CC(=CC(=C5)OC)OC)C6=CC=CS6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)C(=C1C5=CC(=CC(=C5)OC)OC)C6=CC=CS6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.15584919 34 0 0 0 0 0 0 0 1 -1