69919505 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 83 84 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 1 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 22 22 23 23 24 24 25 25 27 28 28 29 29 29 30 30 31 31 32 34 34 35 35 35 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 42 42 43 43 43 11 12 26 35 26 32 38 33 71 33 18 19 22 9 10 11 44 10 45 46 47 48 49 50 13 16 15 51 15 17 18 20 21 52 19 23 26 24 21 53 54 28 55 56 25 57 27 58 27 29 59 30 31 33 60 61 32 62 34 63 36 36 64 37 65 66 67 68 69 70 72 73 74 40 41 42 43 75 76 77 78 79 80 81 82 83 84 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 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 83 84 8.3916 7.8969 7.8969 2.8312 0.5369 1.403 5.8133 9.6808 10.6313 10.4251 8.7023 7.4131 7.1024 5.8133 6.124 6.7453 4.8671 6.3969 4.8671 5.4561 5.7668 6.124 4.001 4.001 3.135 7.3969 3.135 5.4561 2.269 4.4776 5.7668 3.8098 1.403 5.0989 8.8969 4.1204 9.3969 2.1634 5.1925 6.0585 4.3264 5.1925 6.9245 9.6473 10.544 11.251 11.0003 10.0974 8.6817 8.0885 7.5165 6.9379 4.8494 5.3527 6.5065 6.6709 4.001 4.001 2.5981 2.6675 1.8705 4.285 6.3734 5.2915 9.4795 8.7892 3.7064 8.86 9.7069 9.9338 0 1.7019 1.7493 2.6249 6.0585 4.6364 3.7895 4.0164 4.5725 5.1925 5.8125 6.6145 7.4615 7.2345 7.9019 3.9177 5.6497 1.9523 5.7837 4.2837 3.979 9.0586 8.748 9.7265 8.8524 7.6957 6.7452 5.5884 6.539 8.44 5.2837 4.7837 4.2837 7.2832 8.2338 3.0284 5.7837 3.7837 5.2837 4.7837 4.2837 2.2841 5.7837 2.4904 1.3336 1.7461 5.2837 0.5893 3.9177 0.7955 3.0516 1.208 13.8718 14.3718 14.3718 12.8718 13.8718 8.4396 8.1342 8.7686 9.9578 10.2528 9.4721 8.9398 6.2837 9.0293 7.1554 8.6952 2.5405 3.3205 6.4037 3.1637 3.9737 6.2586 6.2586 3.0797 1.2058 0 4.1297 4.5282 0.3341 2.7416 2.5147 3.3616 5.4737 1.622 0.7465 0.7939 14.9918 14.9088 14.6818 13.8349 12.8718 12.2518 12.8718 13.3349 13.5618 14.4088 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 12 12 13 14 14 15 16 17 17 19 20 23 24 25 28 28 30 31 32 34 18 19 13 16 15 17 18 20 21 19 23 24 21 25 27 27 30 31 32 34 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 839 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 12 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]acetic acid;2-methylbut-2-ene 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]acetic acid;2-methyl-2-butene 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]acetic acid;2-methylbut-2-ene 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]acetic acid;2-methylbut-2-ene 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]ethanoic acid;2-methylbut-2-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 amylene;2-[2-carbethoxy-3-[3-(cyclopropylmethoxy)phenyl]-1-m-anisyl-indol-5-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H31NO6.C5H10/c1-3-37-31(35)30-29(23-7-5-9-25(17-23)38-19-20-10-11-20)26-15-21(16-28(33)34)12-13-27(26)32(30)18-22-6-4-8-24(14-22)36-2;1-4-5(2)3/h4-9,12-15,17,20H,3,10-11,16,18-19H2,1-2H3,(H,33,34);4H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HDFIUBULEWRJQV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.29338803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.7 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)CC(=O)O)C4=CC(=CC=C4)OCC5CC5.CC=C(C)C 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)CC(=O)O)C4=CC(=CC=C4)OCC5CC5.CC=C(C)C 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 2021.05.07 583.29338803 43 0 0 0 0 0 0 0 2 -1