10694648 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 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 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 10 21 9 4 6 12 5 9 7 8 7 10 35 17 36 37 11 14 13 18 15 38 16 19 15 39 40 20 41 42 43 44 45 22 46 23 47 25 26 24 48 49 23 50 51 29 30 27 52 28 53 31 54 31 55 32 56 33 57 58 34 59 34 60 61 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 61 3.732 5.1871 4.5981 5.5443 6.1279 4.5981 5.5443 7.1279 5.855 3.732 6.8335 3.732 7.1441 2.866 2.866 6.4763 7.6279 7.5013 8.1226 6.787 2.866 8.4798 8.7905 2.866 7.7654 6.1191 8.0761 6.4298 3.732 2 7.4083 3.732 2 2.866 5.7369 7.0202 7.7105 3.732 2.3291 2.3291 6.0937 5.9294 8.1648 7.9379 7.091 7.3087 8.3152 2.2554 2.654 8.8939 9.3972 8.1795 5.5124 8.6828 6.0157 4.269 1.4631 7.6009 4.269 1.4631 2.866 2.5039 -1.9956 0.0039 -0.3008 0.5039 1.0039 1.3087 0.5039 -1.2513 1.5039 -1.4575 -0.4961 -2.4081 1.0039 0.0039 -3.1524 1.37 -0.7132 -2.6143 -4.1029 3.0039 -0.9195 -1.87 4.0039 -4.3091 -4.8472 -5.2596 -5.7977 4.5039 4.5039 -6.0039 5.5039 5.5039 6.0039 1.898 -0.1067 0.2919 -1.1161 1.3139 -0.3061 -2.6645 -3.4444 1.06 1.9069 1.68 -0.1239 -3.2036 3.1116 2.4213 -0.458 -1.9978 -3.8476 -4.7193 -5.3875 -6.2592 4.1939 4.1939 -6.5932 5.8139 5.8139 6.6239 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 3 3 3 4 5 6 6 10 11 11 12 13 14 18 19 20 20 22 24 24 25 26 27 28 29 30 32 33 4 6 12 5 7 7 10 14 13 18 15 19 15 22 23 25 26 23 29 30 27 28 31 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 637 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003C60C100000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B477440482882037622008D821BF6CD80E26F2C4B5BB873928E4C011D8E987B8D9E39E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8-benzyloxy-2-ethyl-indolizin-3-yl)-(2-benzylphenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-ethyl-8-phenylmethoxy-3-indolizinyl)-[2-(phenylmethyl)phenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-benzylphenyl)-(2-ethyl-8-phenylmethoxyindolizin-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-benzylphenyl)-(2-ethyl-8-phenylmethoxyindolizin-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-ethyl-8-phenylmethoxy-indolizin-3-yl)-[2-(phenylmethyl)phenyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8-benzoxy-2-ethyl-indolizin-3-yl)-(2-benzylphenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H27NO2/c1-2-25-21-28-29(34-22-24-14-7-4-8-15-24)18-11-19-32(28)30(25)31(33)27-17-10-9-16-26(27)20-23-12-5-3-6-13-23/h3-19,21H,2,20,22H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MOLCGWXTTGQCPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.204179104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H27NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.204179104 34 0 0 0 0 0 0 0 1 -1