67873713 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 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 27 27 28 28 29 29 29 31 31 32 32 33 34 34 35 35 36 37 37 38 39 18 35 37 30 76 30 6 7 10 8 14 11 40 41 9 15 10 18 42 17 43 44 13 19 20 45 16 46 47 22 48 23 49 21 25 30 50 51 24 52 53 54 55 56 57 26 28 23 58 59 31 32 34 60 33 61 29 33 62 63 36 64 35 65 66 38 67 39 68 69 36 70 71 72 73 38 39 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 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 26 21 61 33 27 69 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 13.7955 13.1276 2.866 2.866 13.4383 6.2781 4.9889 13.4848 14.774 12.7705 2 2 5.9674 14.4168 11.792 10.5028 13.0811 10.1921 7.2566 6.2781 6.6353 11.4813 14.7275 9.2136 14.0596 7.9244 7.2566 7.6138 4.3751 4.9684 5.8819 6.5812 5.988 13.9881 12.5807 12.7451 2.866 2.866 5.6643 6.2575 12.8955 13.2922 14.0741 14.9018 15.3807 14.6461 1.4631 1.4631 14.8309 11.3779 10.4822 9.889 12.6671 10.2127 10.8059 5.864 6.4427 11.8954 15.3341 9.193 8.5998 14.2522 7.4492 8.0279 8.1739 0.9943 1.0749 -5.574 -3.8792 -2.31 -2.0053 -3.2605 -1.0052 -0.7005 -1.5052 -3.4667 2.106 2.8503 -2.5053 -0.5052 3.8008 -4.4172 0.25 1.1554 2.3122 4.5451 -2.0053 -1.0052 0.4562 4.007 4.3389 3.1821 5.4956 2.2316 -4.6235 1.4067 -0.2881 3.3884 4.9575 2.0254 5.7018 0.8687 1.613 -0.0819 -3.3478 -3.8802 -1.5052 -3.3794 -2.8471 2.6953 3.1423 2.3624 -3.1252 0.1148 -4.5046 -5.0369 1.3481 0.5661 0.9628 1.7055 2.44 2.9189 -2.3152 -0.6952 3.5456 4.8003 3.8018 3.2695 5.9571 1.612 2.1443 1.8682 -0.8774 2.9269 5.0854 2.6451 2.1128 6.2912 2.2023 -0.5433 -5.7018 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 5 5 6 6 8 8 9 14 15 16 16 21 22 24 24 25 26 28 31 32 34 37 37 6 10 8 14 9 15 10 22 23 21 25 28 23 31 32 34 33 36 38 39 36 38 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 786 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 00000371F07E38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D0CE19E063ECEF30C1600A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C7BCCCE0CEA0000000001200004000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[4-[5-(2-isobutylphenyl)pent-4-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-[2-(2-methylpropyl)phenyl]pent-4-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-[2-(2-methylpropyl)phenyl]pent-4-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-[2-(2-methylpropyl)phenyl]pent-4-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-[2-(2-methylpropyl)phenyl]pent-4-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-(2-isobutylphenyl)pent-4-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)23-28-13-6-5-12-26(28)11-4-3-9-22-39-29-19-17-27(18-20-29)34(38)31-24-35(21-10-16-33(36)37)32-15-8-7-14-30(31)32/h4-8,11-15,17-20,24-25H,3,9-10,16,21-23H2,1-2H3,(H,36,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSHAVVDPTPUHMI-UHFFFAOYSA-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=CC=C1C=CCCCOC2=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=CC=C1C=CCCCOC2=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