68791137 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 15 16 16 18 19 19 20 20 21 21 22 22 23 24 25 26 17 12 17 31 4 10 32 15 24 26 25 26 9 13 17 10 15 16 12 19 14 13 14 18 20 27 28 21 18 29 30 22 33 23 34 24 25 23 35 36 37 38 39 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 7 9 17 13 11 27 3 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 5.506 3.7899 9.2751 9.8587 10.875 9.2286 4.8648 8.3289 3.957 8.3289 6.5968 3.2892 5.7308 7.4629 9.2751 7.4629 4.7617 6.5968 3.6464 2.3107 9.5858 2.6678 2 10.5643 8.9179 10.2071 5.7308 7.4629 7.4629 6.0599 3.5397 9.4677 4.0604 1.8966 2.4752 1.3933 10.9784 8.3113 10.3997 0.3593 -0.0993 -1.602 -0.7972 2.1148 2.6528 -1.2972 -0.2972 -1.7023 -1.2972 -1.2972 -0.958 -1.7972 -1.7972 0.0075 0.2028 -0.3085 -0.2972 -2.6528 -1.1642 0.958 -2.8591 -2.1148 1.1642 1.7023 2.8591 -2.4172 -2.4172 0.8228 0.0128 0.468 -2.1913 -3.1143 -0.7028 -3.4484 -2.2426 0.7028 1.5745 3.4484 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 6 7 8 8 8 9 9 10 11 11 12 16 19 20 21 21 22 4 10 15 24 26 25 26 13 10 15 16 12 19 14 14 18 20 18 22 23 24 25 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 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 00000371C07BA000000000000000000000000000000162C000003C608000000000005801FC00001E00180000000C08C19E043DD0F6EB1000AA03357774009284293102A019F9213864D88828B2C0DDD184A408689C02C8C9A71C88C08E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylene]indolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-(5-pyrimidinyl)-1H-indazol-6-yl]methylidene]-1H-indol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-pyrimidin-5-yl-1<I>H</I>-indazol-6-yl)methylidene]-1<I>H</I>-indol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1H-indol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1H-indol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-(5-pyrimidyl)-1H-indazol-6-yl]methylene]oxindole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H13N5O/c26-20-16(14-3-1-2-4-17(14)23-20)7-12-5-6-15-18(8-12)24-25-19(15)13-9-21-11-22-10-13/h1-11H,(H,23,26)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VSKMRDJENJTWSM-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 2021.05.07 339.11201006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H13N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CC3=CC4=C(C=C3)C(=NN4)C5=CN=CN=C5)C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CC3=CC4=C(C=C3)C(=NN4)C5=CN=CN=C5)C(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.11201006 26 0 0 0 1 0 1 0 1 -1