67853010 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 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 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 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 33 33 34 34 35 35 36 19 26 15 61 15 17 7 9 13 7 8 37 38 39 40 11 15 41 10 14 12 16 18 42 43 13 17 44 21 45 22 46 23 47 48 49 20 25 50 24 51 52 22 53 54 27 28 31 55 56 32 33 29 30 29 57 30 58 59 60 62 63 64 34 65 35 66 36 67 36 68 69 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 6 11 15 41 3 1 19 1 20 25 50 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 8.903 7.5673 7.9244 4.3211 4.6783 5.9674 4.9889 6.2781 3.732 3.732 5.6103 4.6783 5.2619 2.866 7.2566 2.866 4.9889 5.9209 9.2136 8.5458 2 2 5.9674 8.8564 10.1921 7.9244 6.6353 6.2781 7.6138 7.2566 8.1886 10.5028 10.86 11.4813 11.8385 12.1491 6.5812 5.988 4.3751 4.9684 5.6714 5.2277 5.0633 5.8819 2.866 2.866 5.3316 6.1135 6.5102 9.6277 7.9988 8.1632 1.4631 1.4631 9.4034 9.239 6.4427 5.864 8.0279 7.4492 8.1739 8.6501 7.7745 7.7271 10.0887 10.6674 11.6739 12.2525 12.7558 1.8986 -4.7502 -3.0554 1.8181 -1.4862 -2.643 -2.4367 -3.5935 -1.1815 -0.1815 -4.3378 0.1233 -0.6815 -1.6815 -3.7997 0.3185 1.0738 -5.2883 2.8492 3.5935 -1.1815 -0.1815 1.28 4.544 3.0554 1.6924 0.5357 2.2305 0.7419 2.4367 5.2883 4.0059 2.3111 4.2121 2.5173 3.4678 -2.5556 -2.0233 -2.5241 -3.0564 -3.4656 -3.8499 -4.6298 -0.6815 -2.3015 0.9385 -5.4809 -5.8776 -5.0957 2.3877 3.8855 3.1056 -1.4915 0.1285 4.252 5.0319 -0.0536 2.692 0.2804 3.026 -4.8781 5.7024 5.7498 4.8742 4.4674 1.7218 4.8014 2.0558 3.5957 8 8 3 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 9 9 10 10 12 14 16 19 21 23 23 25 25 26 26 27 28 32 33 34 35 9 13 11 10 14 12 16 13 21 22 20 22 27 28 32 33 29 30 29 30 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 697 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A38000000000000000000000000000001600000003060C000000000005801F400001E00000800000D1CE19E063ECEF30C1600A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C7BCCCE0CEA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-[3-[oxo-[4-(1-phenylbutoxy)phenyl]methyl]-1-indolyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-[3-[4-(1-phenylbutoxy)phenyl]carbonylindol-1-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H33NO4/c1-3-10-29(23-11-6-5-7-12-23)36-25-17-15-24(16-18-25)30(33)27-21-32(20-19-22(4-2)31(34)35)28-14-9-8-13-26(27)28/h5-9,11-18,21-22,29H,3-4,10,19-20H2,1-2H3,(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XYKSLDYLGJFTRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.24095853 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H33NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C43)CCC(CC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C43)CCC(CC)C(=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 2021.05.07 483.24095853 36 2 0 2 0 0 0 0 1 -1