68827603 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 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 11 14 6 9 11 10 16 21 26 28 7 29 30 8 31 32 9 13 15 12 14 14 17 20 18 33 19 34 17 22 35 19 36 37 25 26 23 38 24 39 24 40 41 27 42 43 28 44 45 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 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 43 44 45 3.3426 5.9674 4.6318 3.732 7.7619 5.578 5.5823 4.6387 4.0481 4.6783 4.3211 5.2619 4.2352 4.9889 3.054 3.732 4.6783 3.241 2.6504 6.2619 2.866 2.866 2 2 6.7619 6.7619 7.7619 8.2619 6.1948 5.705 5.7145 6.1986 4.6013 2.6878 4.8709 2.9908 2.034 2.866 2.866 1.4631 1.4631 6.4519 6.4519 8.0719 8.8819 0.249 0.5809 -0.9077 2.0424 1.6763 -1.2125 -2.2065 -2.5194 -1.7125 1.7376 0.0428 2.5424 -3.4344 0.7871 -1.8204 3.0424 3.3471 -3.5424 -2.7354 2.5424 1.5424 3.5424 2.0424 3.0424 3.4084 1.6763 3.4084 2.5424 -1.275 -0.6056 -2.8123 -2.1387 -3.9347 -1.3201 3.9364 -4.1096 -2.8023 0.9224 4.1624 1.7324 3.3524 3.9453 1.1394 3.9453 2.5424 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 8 8 9 10 12 13 15 16 16 18 20 20 21 22 23 25 27 10 16 21 26 28 9 13 15 12 17 18 19 17 22 19 25 26 23 24 24 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 609 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000162C000003C588000000000005801FC00001E00000000000C0CC19E043CC0B30C1800A803B577540082802037022008D821B864D80820FAC0D5B1842108608600C8C9071889C09E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-indolin-1-yl-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydroindol-1-yl)-2-[2-(3-pyridinyl)-3-indolizinyl]ethane-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,3-dihydroindol-1-yl)-2-(2-pyridin-3-ylindolizin-3-yl)ethane-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-indolin-1-yl-2-[2-(3-pyridyl)indolizin-3-yl]ethane-1,2-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H17N3O2/c27-22(23(28)26-13-10-16-6-1-2-9-20(16)26)21-19(17-7-5-11-24-15-17)14-18-8-3-4-12-25(18)21/h1-9,11-12,14-15H,10,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INWINZZQWDVFHH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.132076794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H17N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=CC=CC=C21)C(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CN=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(C2=CC=CC=C21)C(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CN=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.132076794 28 0 0 0 0 0 0 0 1 -1