70161421 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 17 16 8 8 8 8 8 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 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 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 27 27 27 28 28 29 30 30 31 32 32 33 34 34 36 36 36 37 37 37 35 26 29 19 25 57 25 31 36 33 37 11 13 17 19 24 26 26 28 12 15 14 16 14 19 21 20 22 18 38 25 39 40 20 23 41 42 43 44 45 46 47 48 49 50 27 51 52 53 54 55 29 30 56 31 32 34 33 58 35 35 59 60 61 62 63 64 65 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 59 60 61 62 63 64 65 13.4028 9.2157 7.6279 6.3931 4.6982 11.9938 11.5757 5.5443 7.6279 9.2157 4.5981 4.5981 6.1279 5.5443 3.732 3.732 5.855 2.866 7.1279 2.866 5.855 3.2321 2 7.1279 5.6488 8.6279 7.6279 10.1667 10.1667 10.9758 11.8893 10.8712 11.6803 12.6983 12.5938 12.9074 12.3847 3.732 6.3813 5.2359 2.3291 6.4443 6.0476 5.2656 2.6952 2.9222 3.7691 2.31 1.4631 1.69 6.653 6.653 8.1648 7.9379 7.091 10.6683 6.2652 10.3048 13.2647 12.6552 13.4738 13.1596 12.7492 12.8863 12.0203 3.1621 -0.4981 -1.4211 -3.9567 -3.5995 -0.0025 3.9756 -1.3598 0.3109 1.12 -1.0551 -0.0551 -0.5551 0.2497 -1.5551 0.4449 -2.3103 -0.0551 -0.5551 -1.0551 1.2002 -2.4212 0.4449 1.177 -3.2888 0.3109 2.043 0.8109 -0.1891 1.3987 0.992 2.3932 2.981 1.5798 2.5743 -0.4093 4.5633 1.0649 -2.638 -2.3439 -1.3651 1.0076 1.7895 1.3928 -2.1112 -2.9581 -2.7311 0.9819 0.7549 -0.092 1.5755 0.7784 1.733 2.5799 2.353 -0.5535 -4.5633 2.6454 1.3276 -0.9757 -0.6614 0.1571 4.0618 4.9278 5.0649 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 10 10 11 11 12 12 13 15 16 18 28 30 30 31 32 33 34 26 29 11 13 26 28 12 15 14 16 14 20 18 20 29 31 32 34 33 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 823 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800440000000000000000000000000162C0000030600000000000005801FC00001E06000800000C0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F7801D835BE6FD88E66F3E5BFBB9431286EC713D8E927F8C9F09E8D000301000A08001A00060200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-3,5,7-trimethyl-indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-3,5,7-trimethyl-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-3,5,7-trimethylindol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-3,5,7-trimethylindol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]-3,5,7-trimethyl-indol-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-3,5,7-trimethyl-indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28ClN3O5S/c1-7-30(27-29-20(13-37-27)18-10-22(36-6)19(28)11-21(18)35-5)26(34)25-16(4)17-9-14(2)8-15(3)24(17)31(25)12-23(32)33/h8-11,13H,7,12H2,1-6H3,(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PRQJPAYIPZOJFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.1438199 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=C(C4=CC(=CC(=C4N3CC(=O)O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=C(C4=CC(=CC(=C4N3CC(=O)O)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.1438199 37 0 0 0 0 0 0 0 1 -1