18771211 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 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 3 -1 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 17 17 17 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 11 21 12 18 18 7 8 13 7 9 10 12 9 11 18 17 37 38 15 14 16 39 19 20 16 40 41 42 43 44 22 23 24 45 26 46 47 27 28 25 48 25 49 50 29 30 31 51 32 52 34 53 35 54 33 55 33 56 57 36 58 36 59 60 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 58 59 60 3.732 5.1871 6.8335 5.1871 4.5981 6.1279 5.5443 4.5981 5.5443 7.1279 3.732 5.855 3.732 6.8335 2.866 2.866 7.6279 5.855 7.1441 7.5013 2.866 6.4763 8.1226 8.4798 8.7905 2.866 5.4978 6.787 2 3.732 4.8299 6.1191 5.1406 2 3.732 2.866 7.0202 7.7105 3.732 2.3291 2.3291 8.1648 7.9379 7.091 7.3087 2.2554 2.654 8.3152 8.8939 9.3972 5.3052 7.3936 1.4631 4.269 4.2233 6.3117 4.7265 1.4631 4.269 2.866 1.9256 -2.574 1.887 2.4251 -0.5744 -0.0744 -0.8792 0.4256 0.7303 -0.0744 0.9256 -1.8297 -1.0744 -2.0359 0.4256 -0.5744 0.7916 1.6808 -2.9864 -1.2916 2.4256 -3.7307 -3.1926 -1.4978 -2.4484 3.4256 -3.5245 -4.6813 3.9256 3.9256 -4.2688 -5.4256 -5.2193 4.9256 4.9256 5.4256 -0.685 -0.2865 -1.6944 0.7356 -0.8844 0.4816 1.3285 1.1016 -0.7023 2.5332 1.843 -3.782 -1.0364 -2.5762 -2.9352 -4.8091 3.6156 3.6156 -4.141 -6.0149 -5.6808 5.2356 5.2356 6.0456 8 8 8 8 8 8 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 11 13 14 14 15 19 20 22 22 23 24 26 26 27 28 29 30 31 32 34 35 7 8 13 7 9 9 11 15 16 19 20 16 23 24 27 28 25 25 29 30 31 32 34 35 33 33 36 36 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 737 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001600000003C60C100000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C0482882037622008D821BF6CD80E26FAC4B5BB8739A8E6C011D8E9C7FEDFE3BE80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzyloxy-2-ethyl-3-(2-phenylbenzoyl)indolizine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-[oxo-(2-phenylphenyl)methyl]-8-phenylmethoxy-1-indolizinecarboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-8-phenylmethoxy-3-(2-phenylphenyl)carbonyl-indolizine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-benzoxy-2-ethyl-3-(2-phenylbenzoyl)indolizine-1-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H25NO4/c1-2-23-27(31(34)35)29-26(36-20-21-12-5-3-6-13-21)18-11-19-32(29)28(23)30(33)25-17-10-9-16-24(25)22-14-7-4-8-15-22/h3-19H,2,20H2,1H3,(H,34,35)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SKLOWZCWZFFLAT-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.17053325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H24NO4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N2C=CC=C(C2=C1C(=O)[O-])OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N2C=CC=C(C2=C1C(=O)[O-])OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.17053325 36 0 0 0 0 0 0 0 1 -1