4549513 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 25 9 21 25 4 6 10 5 9 7 8 7 11 26 15 16 12 13 27 14 28 17 18 14 29 30 19 31 20 32 21 33 23 34 22 35 22 36 24 37 24 38 39 40 41 42 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 6.939 2.6678 4.7037 5.6499 6.2335 4.7037 5.6499 7.2335 5.9605 3.8376 3.8376 5.2927 2.9716 2.9716 7.7335 7.7335 4.3142 5.6034 8.7335 8.7335 3.6464 9.2335 4.9355 3.957 2 5.8425 3.8376 3.8376 2.4347 2.4347 7.4235 7.4235 4.1216 6.21 9.0435 9.0435 9.8535 5.1281 3.543 1.5385 1.5859 2.4615 -0.3643 -1.2342 1.0972 0.7925 1.5972 2.0972 2.4019 1.5972 -0.1581 0.5972 2.5972 -0.9024 1.0972 2.0972 2.4632 0.7312 -0.6961 -1.8529 2.4632 0.7312 -1.4404 1.5972 -2.5972 -2.391 -1.9785 2.9912 -0.0228 3.2172 0.7872 2.4072 3.0002 0.1942 -0.1068 -1.9807 3.0002 0.1942 1.5972 -3.1865 -2.8524 -1.5645 -2.44 -2.3926 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 8 8 10 11 12 12 13 15 16 17 18 19 20 21 23 4 6 10 5 7 7 11 15 16 13 14 17 18 14 19 20 21 23 22 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CC19E063EC6B30C1C00A803B477440082882037222008D821BE6CD80C26F2C4B5BB84312864C011C8E9879AD9F39E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-methoxyphenyl)-(2-phenylindolizin-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-methoxyphenyl)-(2-phenyl-3-indolizinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-methoxyphenyl)-(2-phenylindolizin-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-methoxyphenyl)-(2-phenylindolizin-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-methoxyphenyl)-(2-phenylindolizin-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-methoxyphenyl)-(2-phenylindolizin-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H17NO2/c1-25-19-12-7-10-17(14-19)22(24)21-20(16-8-3-2-4-9-16)15-18-11-5-6-13-23(18)21/h2-15H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YXTMMYLYNGWGOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4 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 2021.10.14 327.125928785 25 0 0 0 0 0 0 0 1 -1