60059966 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 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 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 6 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 15 19 14 18 26 18 7 8 12 7 9 10 14 10 13 11 33 34 35 18 36 37 16 38 15 39 17 16 40 20 21 22 41 42 23 43 24 44 27 28 25 45 25 46 47 31 48 49 29 50 30 51 32 52 32 53 54 55 56 57 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 5.4641 8.6512 12.592 12.592 8.0622 9.592 9.0084 8.0622 10.592 9.0084 11.092 7.1962 7.1962 9.3191 6.3301 6.3301 10.2976 12.092 4.5981 10.6082 10.9654 3.732 11.5867 11.9439 12.2546 13.592 3.732 2.866 2.866 2 14.092 2 10.4843 11.1746 9.201 11.1997 10.5094 7.1962 7.1962 5.7932 4.1996 4.9966 10.1942 10.7728 11.7793 12.358 12.8613 13.4843 14.1746 4.269 2.866 2.866 1.4631 14.6289 14.402 13.5551 1.4631 1.2601 -2.2395 1.9921 0.2601 -0.2399 0.2601 -0.5447 0.7601 0.2601 1.0648 1.1261 -0.7399 1.2601 -1.4952 0.7601 -0.2399 -1.7014 1.1261 0.7601 -2.6519 -0.9571 1.2601 -2.8581 -1.1633 -2.1138 1.9921 2.2601 0.7601 2.7601 1.2601 2.8581 2.2601 -0.3505 0.048 1.6541 1.7367 1.3382 -1.3599 1.8801 -0.5499 0.2851 0.2851 -3.1134 -0.3678 -3.4475 -0.7019 -2.2417 1.3815 1.7801 2.5701 0.1401 3.3801 0.9501 2.5481 3.3951 3.1681 2.5701 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 8 8 12 13 15 17 17 20 21 22 22 23 24 27 28 29 30 7 8 12 7 10 10 13 16 15 16 20 21 23 24 27 28 25 25 29 30 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB863928E6C019C8E98798D9F39E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(3-benzoyl-7-benzyloxy-indolizin-2-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-benzoyl-7-phenylmethoxy-2-indolizinyl)propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(3-benzoyl-7-phenylmethoxyindolizin-2-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-(3-benzoyl-7-phenylmethoxyindolizin-2-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[3-(phenylcarbonyl)-7-phenylmethoxy-indolizin-2-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(7-benzoxy-3-benzoyl-indolizin-2-yl)propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H25NO4/c1-2-31-25(29)14-13-22-17-23-18-24(32-19-20-9-5-3-6-10-20)15-16-28(23)26(22)27(30)21-11-7-4-8-12-21/h3-12,15-18H,2,13-14,19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KLQCUYKNIYZQCM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.17835828 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H25NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CCC1=C(N2C=CC(=CC2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.17835828 32 0 0 0 0 0 0 0 1 -1