69376833 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 46 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 12 13 13 14 14 15 15 16 16 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 28 28 29 17 11 12 32 13 17 35 6 14 38 11 26 25 8 10 12 11 19 10 15 17 30 31 18 20 16 18 22 23 21 25 33 24 34 21 36 37 27 39 28 40 26 41 42 43 29 44 29 45 46 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 9 15 17 10 7 30 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 40 41 42 43 44 45 46 5.9233 2.6164 6.7893 10.3336 2.799 10.9172 4.1912 4.0882 5.0573 5.0573 3.1097 3.2835 7.6554 9.3874 4.1912 9.3874 5.9233 8.5214 4.756 7.6554 8.5214 3.3252 4.1912 4.4454 10.3336 3.4669 2.4592 3.3252 2.4592 5.5942 3.1556 2 8.5214 5.3627 6.7893 7.1184 8.5214 10.5262 3.3252 4.7282 4.8594 10.5262 3.2743 1.9223 3.3252 1.9223 2.6949 -0.637 1.1949 1.3902 -2.4506 2.1949 -0.3051 -1.2938 1.1949 0.1949 -1.5001 0.1 1.6949 1.6949 1.6949 2.6949 1.6949 1.1949 -2.0381 2.6949 3.1949 1.1949 2.6949 -2.9887 2.9996 -3.1949 1.6949 3.1949 2.6949 -0.1151 0.7067 -0.5701 0.5749 -1.9103 0.5749 3.0049 3.8149 0.8008 0.5749 3.0049 -3.4501 3.5889 -3.7842 1.3849 3.8149 3.0049 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 7 7 8 8 9 13 13 14 14 15 15 16 16 19 20 22 23 24 27 28 11 12 6 14 11 26 25 8 12 11 19 10 18 20 16 18 22 23 21 25 24 21 27 28 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 616 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 3 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 00000371E07BA000000000000000000000000000000162C000003C608000000000005801FE00001E00180000000C08C19F043DF0FEEB9000AA0337777400928429B182A019F9A13864D88828F2C0DDD184A408689C02C8C9A71888808E88000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1<I>H</I>-indazol-6-yl)-2-phenyl-3-(1<I>H</I>-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indazol-6-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H17N5O/c29-23(27-18-9-8-16-14-26-28-21(16)12-18)20(15-5-2-1-3-6-15)11-17-13-25-22-19(17)7-4-10-24-22/h1-14H,(H,24,25)(H,26,28)(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SLVCVECECSPEKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.14331018 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H17N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=CC2=CNC3=C2C=CC=N3)C(=O)NC4=CC5=C(C=C4)C=NN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=CC2=CNC3=C2C=CC=N3)C(=O)NC4=CC5=C(C=C4)C=NN5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.14331018 29 0 0 0 1 0 1 0 1 -1