71552054 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 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 12 15 5 6 8 14 22 7 10 9 12 9 15 11 14 27 13 28 13 29 16 30 17 18 19 20 21 31 32 33 34 23 35 24 36 25 37 25 38 26 39 26 40 41 42 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 5.9167 5.455 4.866 4 4.866 5.8122 5.8122 4 6.3958 4 3.1339 6.1229 3.1339 3.5 6.1229 7.1014 2.5 7.1014 7.412 7.7692 2 3.5 8.3905 8.7477 2.5 9.0584 7.0158 4 2.597 2.597 2.19 7.2292 7.708 6.9735 6.998 7.5766 1.38 3.81 8.5832 9.1618 2.1901 9.6651 -2.1845 3.0488 0.0493 -2.1828 1.0493 -0.2554 1.354 -0.4507 0.5493 1.5493 0.0493 -1.206 1.0493 -1.3168 2.3045 -1.4122 -1.3168 2.5108 -2.3627 -0.6679 -2.1828 -3.0488 -2.5689 -0.8741 -3.0488 -1.8246 0.5493 2.1693 -0.2607 1.3593 -0.7798 1.9041 2.6386 3.1174 -2.8242 -0.0786 -2.1828 -3.5857 -3.1582 -0.4126 -3.5858 -1.9525 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 11 14 16 16 17 19 20 21 22 23 24 5 6 8 14 22 7 10 9 9 11 13 13 17 19 20 21 23 24 25 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C588000000000005801FC00001E00000000000C0CC19E043EC0B30C1800A803B477440082802037022008D821B864D80860FAC095B1942188608000C8C9C71C8BC0BE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-benzoyl-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-benzoyl-5-(2-pyridinyl)-1-indolizinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-benzoyl-5-pyridin-2-ylindolizin-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-benzoyl-5-pyridin-2-ylindolizin-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-(phenylcarbonyl)-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-benzoyl-5-(2-pyridyl)indolizin-1-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H16N2O2/c1-15(25)17-14-21(22(26)16-8-3-2-4-9-16)24-19(17)11-7-12-20(24)18-10-5-6-13-23-18/h2-14H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KNYDVJJNDKURAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.4 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=CC=C3)C4=CC=CC=N4 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=CC=C3)C4=CC=CC=N4 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 2021.10.14 340.121177757 26 0 0 0 0 0 0 0 1 -1