67874543 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 31 31 32 32 33 33 34 35 36 36 37 37 37 37 38 38 39 17 33 38 30 76 30 6 7 10 8 14 11 40 41 9 15 10 17 42 16 43 44 13 21 22 45 18 46 47 19 48 20 49 30 50 51 23 24 25 20 52 53 54 55 56 57 58 59 31 32 27 60 28 61 27 28 29 62 63 36 64 65 34 66 35 67 34 35 68 69 39 70 38 39 71 72 73 74 75 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 36 29 70 39 75 37 2 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 4.3211 8.903 7.5673 7.9244 4.6783 3.732 4.9889 3.732 4.6783 5.2619 5.9674 16.0166 15.706 2.866 2.866 6.2781 4.9889 14.7275 2 2 16.9951 15.3488 5.9674 14.4168 14.0596 12.7705 13.4383 13.0811 11.792 7.2566 6.2781 6.6353 7.9244 7.2566 7.6138 11.4813 10.1921 9.2136 10.5028 4.3751 4.9684 5.8819 6.5812 5.988 16.2093 15.7265 16.3198 2.866 2.866 5.6643 6.2575 1.4631 1.4631 17.123 17.6018 16.8673 15.8103 14.9347 14.8873 14.8309 14.2522 13.2457 12.6671 11.7714 11.1781 5.864 6.4427 7.4492 8.0279 11.8954 10.2127 10.8059 9.193 8.5998 10.0887 8.1739 0.4159 0.4965 -6.1524 -4.4575 -2.8884 -2.5836 -3.8389 -1.5836 -1.2789 -2.0836 -4.0451 5.5359 4.5854 -3.0836 -1.0836 -4.9956 -0.3284 4.3792 -2.5836 -1.5836 5.7421 6.2802 -0.1221 3.4286 5.1235 3.9667 3.2224 4.9172 3.7605 -5.2018 0.8284 -0.8664 0.2903 1.0346 -0.6602 2.81 1.6532 1.447 2.6038 -3.9262 -4.4585 -2.0836 -3.9577 -3.4254 6.1252 3.9657 4.498 -3.7036 -0.4636 -5.083 -5.6153 -2.8936 -1.2736 5.1354 5.87 6.3488 6.6943 6.7417 5.8661 2.9672 5.7128 2.6331 5.3787 4.3802 3.8479 1.2898 -1.4558 1.6239 -1.1217 2.3485 1.0336 1.5659 2.0667 1.5344 3.0652 -6.2802 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 14 15 18 18 19 23 23 24 25 26 26 31 32 33 33 6 10 8 14 9 15 10 19 20 24 25 20 31 32 27 28 27 28 34 35 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 778 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07E38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D0CE19E063ECEF30C1600A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C7BCCCE0CEE000000000020000C000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[4-[(E)-5-(4-isobutylphenyl)pent-3-enoxy]benzoyl]indol-1-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[4-[(E)-5-[4-(2-methylpropyl)phenyl]pent-3-enoxy]phenyl]-oxomethyl]-1-indolyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[4-[(<I>E</I>)-5-[4-(2-methylpropyl)phenyl]pent-3-enoxy]benzoyl]indol-1-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[4-[(E)-5-[4-(2-methylpropyl)phenyl]pent-3-enoxy]benzoyl]indol-1-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[4-[(E)-5-[4-(2-methylpropyl)phenyl]pent-3-enoxy]phenyl]carbonylindol-1-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[4-[(E)-5-(4-isobutylphenyl)pent-3-enoxy]benzoyl]indol-1-yl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H37NO4/c1-25(2)23-27-15-13-26(14-16-27)9-4-3-7-22-39-29-19-17-28(18-20-29)34(38)31-24-35(21-8-12-33(36)37)32-11-6-5-10-30(31)32/h3-6,10-11,13-20,24-25H,7-9,12,21-23H2,1-2H3,(H,36,37)/b4-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NSYURRYXFMNEHT-ONEGZZNKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.27225866 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)CC=CCCOC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C43)CCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C/C=C/CCOC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C43)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.27225866 39 0 0 0 1 1 0 0 1 -1