68694047 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 8 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 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 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 23 23 25 25 26 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 39 40 41 42 42 42 22 67 22 28 32 24 70 24 31 35 41 9 12 13 10 17 11 14 13 16 15 43 44 45 18 21 19 46 47 22 48 49 20 50 20 51 24 52 53 54 23 55 25 56 29 30 27 28 57 58 31 59 60 61 62 33 63 34 64 65 66 33 34 68 69 36 37 38 71 39 72 40 41 40 73 74 42 75 76 77 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 21 14 55 23 25 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 11.4743 11.8314 7.1962 12.7634 13.1206 4.5981 2 9.8744 8.9282 8.9282 9.8744 10.1851 10.458 8.0622 11.1636 10.1851 8.0622 7.1962 11.4743 7.1962 8.0622 11.1636 7.1962 12.4528 7.1962 6.3301 5.4641 6.3301 8.0622 6.3301 5.4641 7.1962 8.0622 6.3301 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 2.866 9.5713 10.1645 11.078 11.7774 11.1842 10.1645 9.5713 8.0622 6.6592 10.8604 11.4537 6.6592 8.5991 6.6592 6.9407 6.5422 4.8535 5.252 5.7196 6.1181 8.5991 5.7932 6.0747 5.6762 12.0809 8.5991 5.7932 13.3701 3.1951 6.001 6.001 4.5981 3.486 2.866 2.246 -1.9897 -3.6845 1.5983 -8.9704 -7.2756 5.0983 7.5983 -5.7064 -5.4017 -4.4017 -4.097 -6.657 -4.9017 -3.9017 -6.8632 -3.1465 -5.9017 -4.4017 -7.8137 -5.4017 -2.9017 -2.9402 -2.4017 -8.0199 -1.4017 3.0983 3.5983 2.0983 -0.9017 -0.9017 4.5983 0.5983 0.0983 0.0983 6.0983 6.5983 6.5983 7.5983 7.5983 8.0983 8.0983 9.0983 -6.7443 -7.2766 -4.9017 -6.7758 -6.2435 -2.5268 -3.0591 -6.5217 -4.0917 -7.901 -8.4334 -5.7117 -2.5917 -2.7117 2.9906 3.6809 3.706 3.0157 2.206 1.5157 -1.2117 -1.2117 4.4906 5.1809 -1.8619 0.4083 0.4083 -9.0983 6.2883 6.2883 7.9083 8.7183 9.0983 9.7183 9.0983 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 14 17 18 21 25 25 29 30 32 32 35 35 36 37 38 39 9 13 10 17 11 14 13 18 20 20 23 29 30 33 34 33 34 36 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 898 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003060C000000000005801F400001E00000800000C0CE19E063ECEF30C1600A803B4F74C0082882035222008D8213E6CD80C26F2C4B59B867928E4C011C8E987FED9F39EA0000140001200004000028000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]vinyl]-3-(carboxymethyl)indol-1-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)-1-indolyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-[4-(3-ethanoylphenoxy)butoxy]phenyl]ethenyl]-3-(2-hydroxy-2-oxoethyl)indol-1-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-[4-[4-(3-acetylphenoxy)butoxy]phenyl]vinyl]-3-(carboxymethyl)indol-1-yl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H35NO7/c1-24(36)27-8-4-9-30(21-27)42-20-3-2-19-41-29-16-13-25(14-17-29)12-15-26-7-5-10-31-34(26)28(22-33(39)40)23-35(31)18-6-11-32(37)38/h4-5,7-10,12-17,21,23H,2-3,6,11,18-20,22H2,1H3,(H,37,38)(H,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWRKSVNYSRZOKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.24135246 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H35NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC(=CC=C1)OCCCCOC2=CC=C(C=C2)C=CC3=C4C(=CC=C3)N(C=C4CC(=O)O)CCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC(=CC=C1)OCCCCOC2=CC=C(C=C2)C=CC3=C4C(=CC=C3)N(C=C4CC(=O)O)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.24135246 42 0 0 0 1 0 1 0 1 -1