70458222 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 17 17 17 8 8 8 8 8 8 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 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 1 1 1 2 3 4 4 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 21 22 23 23 23 23 24 24 24 25 26 27 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 37 38 38 39 39 40 40 40 42 42 43 43 44 44 44 46 46 46 47 48 48 48 49 49 50 50 51 51 52 52 53 54 55 57 57 58 58 59 45 54 55 25 44 22 29 92 29 41 93 41 56 104 56 16 17 22 47 51 96 15 17 18 16 19 20 21 29 60 61 25 62 26 63 64 65 66 28 24 30 31 67 27 68 69 26 70 34 35 38 39 71 72 73 74 75 76 33 36 37 40 41 77 36 78 37 79 80 81 42 82 43 83 84 85 86 45 87 45 88 89 90 91 47 48 49 50 56 94 95 52 97 53 98 54 55 53 99 100 57 58 59 101 59 102 103 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 33 32 40 41 77 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 16.0382 0 3.4641 8.2693 11.4564 11.767 10.4779 12.5868 13.4528 2.5981 0.866 11.8136 1.732 11.8136 10.8673 10.8673 12.3972 12.1242 10.0013 10.0013 13.3972 12.1242 10.8547 11.7207 9.1353 9.1353 11.7207 13.1027 11.4564 10.8547 9.9887 11.7207 11.7207 12.5868 10.8547 12.5868 10.8547 13.4134 13.7706 10.8547 12.5868 14.3919 14.7491 7.4032 15.0597 2.5981 2.5981 1.732 3.4641 3.4641 1.732 4.3301 4.3301 0.866 2.5981 1.732 0.866 2.5981 1.732 12.6711 12.5068 10.0013 10.0013 13.3972 14.0172 13.3972 10.8547 11.9328 12.3313 8.5984 10.2347 10.8547 11.4747 10.2987 9.4518 9.6787 11.7207 13.1237 10.3178 13.1237 10.3178 12.9993 13.578 11.1647 10.3178 10.5447 14.5845 15.1631 7.0932 6.8663 7.7132 11.353 13.1237 1.1215 1.52 1.1951 3.4641 3.4641 4.8671 4.8671 0.3291 3.135 1.732 2.5981 1.1274 7.5242 7.5242 4.7075 1.208 7.1576 6.0009 17.2383 15.7383 12.0242 12.0242 2.9028 8.5242 4.5123 4.2075 3.2075 3.7075 5.4628 4.7075 2.7075 3.7075 1.9523 11.2383 11.7383 4.2075 3.2075 12.7383 1.7461 6.2071 10.2383 11.7383 14.7383 15.7383 13.2383 13.2383 14.2383 14.2383 0.7955 2.4904 16.2383 16.2383 0.5893 2.2841 4.2075 1.3336 10.0242 9.0242 10.5242 10.5242 8.5242 7.5242 10.0242 9.0242 7.0242 7.0242 11.5242 6.0242 6.0242 5.5242 5.1708 5.9507 5.3275 2.0875 3.0875 3.7075 4.3275 11.8583 11.1557 11.846 2.8975 10.2383 9.6183 10.2383 12.2752 12.0483 11.2014 16.3583 12.9283 12.9283 14.5483 14.5483 0.3341 3.0797 16.7752 16.5483 15.7014 0 2.7456 4.7445 3.8975 3.6706 7.6191 17.5483 10.6318 9.9416 8.8342 11.1442 7.9042 10.3342 8.7142 5.7142 5.7142 4.9042 12.6442 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 14 15 15 16 19 20 25 27 27 28 28 32 32 33 34 35 38 39 42 43 46 46 47 49 50 51 51 52 54 55 57 58 16 17 15 17 16 19 20 25 26 26 34 35 38 39 36 37 40 36 37 42 43 45 45 47 49 50 52 53 54 55 53 57 58 59 59 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07F3C000600000000000000000000000001600000003060C183000000005801F400001E02100800000D0E819E2232CEF3CC1600A80325F25C00828820252720089821366ED80C26F2C5B79BC4712864D411C8E987BCD9F39EC4400100008200108880020001040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]ethanoic acid;2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16ClNO4.C14H11Cl2NO2.C13H18O2/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h3-9H,10H2,1-2H3,(H,22,23);1-7,17H,8H2,(H,18,19);4-7,9-10H,8H2,1-3H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NVPJOMNYYHFDDQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 858.224149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H45Cl3N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 860.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 858.224149 59 1 0 1 0 0 0 0 3 -1