5703498 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 9 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 27 27 27 26 15 22 27 22 7 11 13 12 15 31 10 14 9 10 15 12 17 28 16 22 18 19 20 16 29 30 21 32 23 33 24 34 25 35 23 36 37 26 38 26 39 40 41 42 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 8 9 15 10 28 7 2 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 4.3818 6.2619 9.0183 7.7331 6.3758 4.6783 5.9674 4.6783 3.732 4.9889 7.3701 3.732 5.8772 6.7094 5.2619 7.5763 2.866 2.866 6.3788 4.8773 2 8.0405 2 5.8802 4.3788 4.8802 9.6887 4.5749 6.6436 8.1423 4.8709 2.866 2.866 6.9988 4.5663 1.4631 1.4631 6.1912 3.7588 10.1487 10.1044 9.2287 3.868 -2.4739 0.8265 1.9877 0.4004 -3.2786 -0.5124 -1.6692 -1.9739 -0.7187 0.2942 -2.9739 1.2673 -1.1828 -2.4739 -0.6844 -1.4739 -3.4739 2.1324 1.269 -1.9739 1.0361 -2.9739 2.9993 2.1359 3.0011 1.5685 -0.2572 -1.7993 -0.9375 -3.868 -0.8539 -4.0939 2.1314 0.7326 -1.6639 -3.2839 3.5357 2.137 1.1529 2.0286 1.9842 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 9 9 11 12 13 13 14 17 18 19 20 21 24 25 7 11 14 12 17 16 18 19 20 16 21 23 24 25 23 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3100000000000000000000000000000162C0000030600000000000005801D000001F00100000000C08819E0A32C893CC1400A80325F25C04828020270220089821B06CD80A26F2C0B5B985310864D401D8E9879CD9839E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-(4-fluorophenyl)-5-[(Z)-(2-oxoindolin-3-ylidene)methyl]pyrrole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-2-pyrrolecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-(4-fluorophenyl)-5-[(<I>Z</I>)-(2-oxo-1<I>H</I>-indol-3-ylidene)methyl]pyrrole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-(4-fluorophenyl)-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 1-(4-fluorophenyl)-5-[(Z)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]pyrrole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-5-[(Z)-(2-ketoindolin-3-ylidene)methyl]pyrrole-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H15FN2O3/c1-27-21(26)19-11-10-15(24(19)14-8-6-13(22)7-9-14)12-17-16-4-2-3-5-18(16)23-20(17)25/h2-12H,1H3,(H,23,25)/b17-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPUIKXANGXGQEK-ATVHPVEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.10667051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H15FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)C=C3C4=CC=CC=C4NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)/C=C\3/C4=CC=CC=C4NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.10667051 27 0 0 0 1 1 0 0 1 -1