67873743 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 17 17 17 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 29 30 30 30 32 32 33 33 34 34 35 35 36 37 38 38 39 39 18 35 39 31 76 31 6 7 10 8 14 11 40 41 9 15 10 18 42 17 43 44 13 20 21 45 16 46 47 19 48 22 49 24 25 31 50 51 27 22 58 52 53 54 55 56 57 59 26 28 29 28 62 29 63 30 60 61 32 33 64 65 34 66 67 36 68 37 69 38 70 36 37 71 72 39 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 34 30 70 38 39 73 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 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 14.7275 6.2781 4.9889 2 16.9951 15.3488 2 12.7705 14.0596 14.4168 11.792 5.9674 13.0811 13.4383 11.4813 7.2566 6.2781 6.6353 10.5028 7.9244 7.2566 7.6138 10.1921 9.2136 4.3751 4.9684 5.8819 6.5812 5.988 16.2093 15.7265 16.3198 2.866 2.866 5.6643 6.2575 17.123 17.6018 16.8673 15.8103 14.9347 14.8873 1.4631 1.4631 11.7714 11.1781 14.2522 14.8309 12.6671 13.2457 11.5019 12.0951 5.864 6.4427 10.0887 7.4492 8.0279 10.6062 9.193 8.5998 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 4.3792 -4.9956 -0.3284 -2.5836 5.7421 6.2802 -1.5836 3.9667 5.1235 3.4286 3.7605 -0.1221 4.9172 3.2224 2.81 -5.2018 0.8284 -0.8664 2.6038 0.2903 1.0346 -0.6602 1.6532 1.447 -3.9262 -4.4585 -2.0836 -3.9577 -3.4254 6.1252 3.9657 4.498 -3.7036 -0.4636 -5.083 -5.6153 5.1354 5.87 6.3488 6.6943 6.7417 5.8661 -2.8936 -1.2736 4.3802 3.8479 5.7128 2.9672 5.3787 2.6331 2.1903 2.7226 1.2898 -1.4558 3.0652 1.6239 -1.1217 1.1918 2.0667 1.5344 -6.2802 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 5 5 6 6 8 8 9 14 15 16 16 19 23 23 24 25 27 27 32 33 34 35 35 6 10 8 14 9 15 10 19 22 24 25 22 28 29 28 29 32 33 36 37 38 36 37 0 Compound Canonicalized 5 2012.11.26 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-[5-(4-isobutylphenyl)pent-2-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-[5-[4-(2-methylpropyl)phenyl]pent-2-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-[5-[4-(2-methylpropyl)phenyl]pent-2-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-[5-[4-(2-methylpropyl)phenyl]pent-2-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-[5-[4-(2-methylpropyl)phenyl]pent-2-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-[5-(4-isobutylphenyl)pent-2-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/h3,5-7,10-11,13-20,24-25H,4,8-9,12,21-23H2,1-2H3,(H,36,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FRGQRUIPUYSMPH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 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)CCC=CCOC2=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)CCC=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 0 1 0 1 -1