44142630 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 8 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 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 31 32 33 34 35 35 36 37 38 38 38 39 39 39 40 40 40 23 24 32 38 33 39 34 40 11 12 18 20 21 29 29 30 29 31 10 12 13 11 15 14 17 16 41 25 26 27 28 19 22 19 42 43 44 45 46 23 47 48 24 49 50 30 31 51 52 53 54 33 55 32 56 34 57 35 58 59 60 36 36 37 37 61 62 63 64 65 66 67 68 69 70 71 72 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 2 13.458 13.458 12.4528 9.8744 3.732 4.5981 5.4641 8.9282 9.8744 10.458 8.9282 8.0622 11.458 10.1851 7.1962 8.0622 10.1851 7.1962 2.866 3.732 6.3301 2 2.866 11.958 11.958 11.1636 9.5172 4.5981 5.4641 6.3301 12.958 12.958 11.4743 9.8279 13.458 10.8064 14.458 14.458 12.7634 8.0622 8.0622 9.5958 10.3777 10.7744 6.6592 2.4675 3.2646 4.3426 3.9441 1.3894 1.788 3.2646 2.4675 11.648 11.648 11.5777 8.9106 5.4641 6.8671 9.4138 14.078 10.999 14.458 15.078 14.458 14.458 15.078 14.458 13.3527 12.956 12.1741 2.3433 -2.8888 0.5753 1.9615 -1.9615 1.3433 -0.1567 1.3433 -0.6567 -0.352 -1.1567 -1.6567 -0.1567 -1.1567 0.5985 -0.6567 -2.1567 -2.912 -1.6567 0.8433 2.3433 -0.1567 1.3433 2.8433 -0.2907 -2.0228 0.8047 1.3428 0.8433 -0.6567 0.8433 -2.0228 -0.2907 1.7552 2.2933 -1.1567 2.4996 -2.8888 0.5753 2.912 0.4633 -2.7767 -3.1046 -3.5013 -2.7194 -1.9667 0.3683 0.3683 2.2356 2.9259 1.4509 0.7607 3.3182 3.3182 0.2462 -2.5597 0.3433 1.215 -1.2767 1.1533 2.7548 -1.1567 3.0889 -3.5088 -2.8888 -2.2688 -0.0447 0.5753 1.1953 2.7194 3.5013 3.1046 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 5 5 7 7 8 8 9 9 9 10 12 13 14 14 15 15 16 17 22 22 25 26 27 28 32 33 34 35 11 12 29 30 29 31 10 12 13 11 17 16 25 26 27 28 19 19 30 31 33 32 34 35 36 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371F07FB8000000000000000000000000000001600000003C78C102000000005801FC00001E00000000000C0CE19E063FD6F70C1400A003346764008288293122A009D8203E6C988E2FE2C4F9DB8734286DC017D8E827B0F0FF0E88000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl-indol-5-yl]pyrimidin-2-yl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl-5-indolyl]-2-pyrimidinyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methylindol-5-yl]pyrimidin-2-yl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methylindol-5-yl]pyrimidin-2-yl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl-indol-5-yl]pyrimidin-2-yl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[5-[2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-1-methyl-indol-5-yl]pyrimidin-2-yl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H32N4O4/c1-35-29-9-8-21(24-19-33-32(34-20-24)36-10-12-40-13-11-36)17-28(29)30(22-6-5-7-25(14-22)37-2)31(35)23-15-26(38-3)18-27(16-23)39-4/h5-9,14-20H,10-13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NGVMROCSIPDPRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.24235551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H32N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)C3=CN=C(N=C3)N4CCOCC4)C(=C1C5=CC(=CC(=C5)OC)OC)C6=CC(=CC=C6)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)C3=CN=C(N=C3)N4CCOCC4)C(=C1C5=CC(=CC(=C5)OC)OC)C6=CC(=CC=C6)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.24235551 40 0 0 0 0 0 0 0 1 -1