71552055 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 8 8 7 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 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 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 21 22 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 11 16 5 6 8 14 26 7 10 9 11 9 16 12 14 33 13 34 15 13 35 36 20 17 18 21 22 37 23 38 22 23 24 25 39 40 41 42 43 44 28 29 27 45 27 46 47 30 48 31 49 32 50 32 51 52 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 5.9167 5.455 4.866 4 4.866 5.8122 5.8122 4 6.3958 4 6.1229 3.1339 3.1339 3.5 7.1014 6.1229 7.7692 7.412 9.0584 2.5 7.1014 8.7477 8.3905 10.0369 2 3.5 2.5 10.3476 10.7047 11.3261 11.6832 11.9939 7.0158 4 2.597 2.597 7.5766 6.998 2.19 7.2292 7.708 6.9735 9.1618 8.5832 1.38 3.81 2.1901 9.9335 10.5121 11.5187 12.0973 12.6006 -2.1151 3.1182 0.1187 -2.1134 1.1187 -0.1861 1.4234 -0.3813 0.6187 1.6187 -1.1366 0.1187 1.1187 -1.2474 -1.3428 2.3739 -0.5985 -2.2933 -1.7552 -1.2474 2.5801 -0.8047 -2.4996 -1.9615 -2.1134 -2.9794 -2.9795 -2.912 -1.2172 -3.1182 -1.4234 -2.3739 0.6187 2.2387 -0.1913 1.4287 -0.0092 -2.7548 -0.7105 1.9734 2.708 3.1868 -0.3433 -3.0889 -2.1135 -3.5164 -3.5164 -3.3735 -0.6278 -3.7075 -0.9619 -2.5018 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 4 5 5 6 7 8 10 12 14 15 15 17 18 19 19 20 24 24 25 26 28 29 30 31 5 6 8 14 26 7 10 9 9 12 13 13 20 17 18 22 23 22 23 25 28 29 27 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C788100000000005801FC00001E00000000000C0CC19E043EC0B30C1800A803B477440082802037022008D821B864D80860FAC095B1942188608000C8C9C71C8BC0BEC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-(4-phenylbenzoyl)-5-(2-pyridyl)indolizin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[oxo-(4-phenylphenyl)methyl]-5-(2-pyridinyl)-1-indolizinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-(4-phenylbenzoyl)-5-pyridin-2-ylindolizin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-(4-phenylbenzoyl)-5-pyridin-2-ylindolizin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-(4-phenylphenyl)carbonyl-5-pyridin-2-yl-indolizin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-(4-phenylbenzoyl)-5-(2-pyridyl)indolizin-1-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H20N2O2/c1-19(31)23-18-27(30-25(23)11-7-12-26(30)24-10-5-6-17-29-24)28(32)22-15-13-21(14-16-22)20-8-3-2-4-9-20/h2-18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYMWOLHYWLTPQN-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 2021.10.14 416.152477885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H20N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C2C=CC=C(N2C(=C1)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=CC=N5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C2C=CC=C(N2C(=C1)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=CC=N5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.152477885 32 0 0 0 0 0 0 0 1 -1