69919507 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 74 75 76 77 78 79 80 81 82 8 8 8 8 8 8 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 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 2 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 25 25 26 27 29 29 29 30 30 32 32 33 33 34 34 35 36 36 37 37 38 38 38 39 40 40 40 41 41 41 42 42 42 43 43 43 11 12 28 38 28 31 70 31 35 43 17 18 22 9 10 11 44 10 45 46 47 48 49 50 15 19 14 16 18 17 20 16 51 23 25 28 26 52 21 53 24 27 30 54 55 26 57 29 31 56 27 58 59 60 32 61 62 33 34 36 63 35 64 37 65 39 40 41 39 66 42 67 68 69 71 72 73 74 75 76 77 78 79 80 81 82 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24 21 29 31 56 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 74 75 76 77 78 79 80 81 82 10.3916 9.8969 9.8969 2.5369 3.403 4.8312 7.8133 11.6808 12.6313 12.4251 10.7023 9.4131 7.8133 6.8671 9.1024 8.124 6.8671 8.3969 8.7453 6.001 5.135 8.124 7.4561 4.269 6.001 7.7668 5.135 9.3969 4.269 7.4561 3.403 3.403 6.4776 7.7668 5.8098 3.403 7.0989 10.8969 6.1204 2.5369 4.269 11.3969 4.1634 11.6473 12.544 13.251 13.0003 12.0974 10.6817 10.0885 9.5165 8.9379 6.001 8.5065 8.6709 4.269 6.8494 6.001 7.3527 4.5981 4.8796 4.481 2.866 6.285 8.3734 7.2915 11.4795 10.7892 5.7063 2 2.8469 2 2.2269 4.579 4.8059 3.959 10.86 11.7069 11.9338 3.7019 3.7493 4.6249 2.744 -1.2402 0.4918 0.6258 -0.8742 -3.2056 -1.1789 3.9007 3.5901 4.5686 3.6945 2.5378 0.4305 0.1258 1.5873 1.381 -0.8742 -0.3742 3.2821 0.6258 0.1258 -2.1295 2.1254 0.6258 -1.3742 3.0759 -0.8742 -0.3742 1.6258 -2.8738 0.1258 2.1258 -2.6675 -3.8243 -3.4118 3.1258 -4.5686 -1.2402 -4.3624 3.6258 3.6258 -2.1063 -3.9499 3.2816 2.9763 3.6106 4.7998 5.0949 4.3142 3.7819 1.1258 3.8714 1.2458 -2.6174 -1.8374 0.0058 1.9975 -1.9942 3.5373 -1.1842 1.5181 2.2084 1.8158 -2.0782 -3.9521 -5.1579 -1.0282 -0.6297 -4.8238 0.3158 4.1627 3.9358 3.0889 3.0889 3.9358 4.1627 -2.4163 -2.6432 -1.7963 -3.5359 -4.4114 -4.364 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 7 7 12 12 13 13 14 14 15 16 17 19 20 21 23 24 25 30 30 33 34 35 37 17 18 15 19 14 18 17 20 16 23 25 26 21 27 26 29 27 33 34 35 37 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 959 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000018000001600000003060C000000000005801F400001E00000800000D0CE19E0632CEF30C1600A80324F24C0482882027222008D821BE6CD80E26F2C4B5BB877928E4C011D8E907B8D9F39E88000300000200001000060000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]-5-methyl-hex-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-5-indolyl]-5-methyl-4-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]-5-methylhex-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]-5-methylhex-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]indol-5-yl]-5-methyl-hex-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-carbethoxy-3-[3-(cyclopropylmethoxy)phenyl]-1-m-anisyl-indol-5-yl]-5-methyl-hex-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H39NO6/c1-5-42-36(40)34-33(27-9-7-11-29(19-27)43-22-24-13-14-24)31-20-26(30(35(38)39)16-12-23(2)3)15-17-32(31)37(34)21-25-8-6-10-28(18-25)41-4/h6-12,15,17-20,24,30H,5,13-14,16,21-22H2,1-4H3,(H,38,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BFXKQRXXYUANKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.27773796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H39NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(C2=C(N1CC3=CC(=CC=C3)OC)C=CC(=C2)C(CC=C(C)C)C(=O)O)C4=CC(=CC=C4)OCC5CC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(C2=C(N1CC3=CC(=CC=C3)OC)C=CC(=C2)C(CC=C(C)C)C(=O)O)C4=CC(=CC=C4)OCC5CC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.27773796 43 1 0 1 0 0 0 0 1 -1