70282234 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 78 79 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 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 1 1 1 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 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 29 29 30 31 31 32 32 33 33 35 36 37 37 38 38 39 39 39 40 40 40 14 31 20 34 39 34 6 8 16 7 10 11 41 42 9 18 10 20 43 19 44 45 13 24 25 46 15 47 48 17 23 49 21 22 29 50 26 27 30 51 34 52 53 28 26 54 27 55 37 56 57 58 59 60 61 62 63 64 65 32 33 30 66 67 35 36 35 68 36 69 70 71 38 72 73 74 40 75 76 77 78 79 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 14 1 23 17 49 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 77 78 79 8.903 4.3211 7.5673 7.9244 3.732 4.6783 4.9889 3.732 4.6783 5.2619 5.9674 13.4383 13.1276 9.2136 12.1491 2.866 10.1921 2.866 6.2781 4.9889 11.4813 11.8385 8.5458 14.4168 12.7705 10.5028 10.86 5.9674 2 2 7.9244 6.6353 6.2781 7.2566 7.6138 7.2566 8.8564 8.1886 8.5458 8.8564 4.3751 4.9684 5.8819 6.5812 5.988 13.6309 13.1482 13.7415 9.6277 2.866 2.866 5.6643 6.2575 11.6739 12.2525 7.9988 8.1632 14.5447 15.0235 14.289 13.2319 12.3564 12.309 10.0887 10.6674 1.4631 1.4631 6.4427 5.864 8.0279 7.4492 9.4631 8.3812 7.5819 9.1596 8.5663 8.2671 9.049 9.4458 2.1677 2.0871 -4.4812 -2.7864 -0.9124 -1.2172 -2.1677 0.0876 0.3923 -0.4124 -2.3739 4.8936 3.9431 3.1182 3.7369 -1.4124 3.3244 0.5876 -3.3244 1.3428 4.4812 2.7864 3.8625 5.0998 5.6379 4.2749 2.5801 1.549 -0.9124 0.0876 1.9615 0.8047 2.4996 -3.5306 1.011 2.7058 4.813 5.5573 -4.6874 -5.6379 -2.255 -2.7874 -0.4124 -2.2866 -1.7542 5.4829 3.3234 3.8557 2.6567 -2.0324 1.2076 -3.4118 -3.9441 5.0705 2.3249 4.1545 3.3746 4.4932 5.2277 5.7065 6.052 6.0994 5.2238 4.7364 1.9908 -1.2224 0.3976 0.2154 2.961 0.5495 3.2951 4.9409 6.1467 5.4295 -4.6 -4.0677 -5.8305 -6.2272 -5.4453 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 8 8 9 14 15 15 16 17 17 18 21 22 28 28 29 31 31 32 33 6 8 16 10 9 18 10 1 21 22 29 26 27 30 26 27 32 33 30 35 36 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 795 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000D1CE19E063ECEB30C1C00A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C79CDDF3DE6000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[(1S)-1-(4-isobutylphenyl)but-3-enoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]phenyl]-oxomethyl]-3-indolizinyl]butanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[(1<I>S</I>)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]phenyl]carbonylindolizin-3-yl]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[(1S)-1-(4-isobutylphenyl)but-3-enoxy]benzoyl]indolizin-3-yl]butyric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H39NO4/c1-5-10-33(27-16-14-26(15-17-27)23-25(3)4)40-30-20-18-28(19-21-30)35(38)31-24-29(11-9-13-34(37)39-6-2)36-22-8-7-12-32(31)36/h5,7-8,12,14-22,24-25,33H,1,6,9-11,13,23H2,2-4H3/t33-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MPAUTOGYWSJFJU-XIFFEERXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.28790873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H39NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCC1=CC(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)OC(CC=C)C4=CC=C(C=C4)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCC1=CC(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)O[C@@H](CC=C)C4=CC=C(C=C4)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.28790873 40 1 1 0 0 0 0 0 1 -1