892339 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 7 8 11 10 12 25 10 13 8 26 27 8 9 10 9 23 24 14 15 13 16 17 18 28 19 29 20 30 21 31 22 32 22 33 21 34 35 36 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 6.5406 7.8007 4.6783 4.6783 6.5406 6.2619 7.8007 6.8497 6.8497 5.2619 8.6097 3.732 3.732 9.5233 8.5052 2.866 2.866 10.3323 9.3142 2 2 10.2278 7.9296 8.4173 4.8709 6.9555 5.9342 9.5881 7.9388 2.866 2.866 10.8987 9.2494 1.4631 1.4631 10.7294 -2.2151 0.045 0.3497 -1.2597 1.3051 -0.455 -0.955 0.354 -1.264 -0.455 0.6328 0.045 -0.955 0.226 1.6273 0.545 -1.455 0.8138 2.2151 0.045 -0.955 1.8084 -1.5615 -0.8902 0.939 1.7658 1.434 -0.3906 1.8795 1.165 -2.075 0.5616 2.8317 0.355 -1.265 2.1728 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 11 11 12 12 13 14 15 16 17 18 19 20 10 12 10 13 14 15 13 16 17 18 19 20 21 22 22 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA00000000000000000000000000000016200000030600000000000005801F400001E00100000000C0CC1970431D0B7C99000A803A672640082802DA112A0099921B874D88868AAC099B1942008689002C8C8671000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-4-(1<I>H</I>-benzimidazol-2-yl)-1-phenyl-2<I>H</I>-pyrrol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2-pyrrolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14N4O/c18-16-15(17-19-12-8-4-5-9-13(12)20-17)14(22)10-21(16)11-6-2-1-3-7-11/h1-9H,10,18H2,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JRGTTZZSNMTLHT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.11676108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)C(=C(N1C2=CC=CC=C2)N)C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=O)C(=C(N1C2=CC=CC=C2)N)C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.11676108 22 0 0 0 0 0 0 0 1 -1