53393838 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 47 48 49 16 8 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 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 17 18 19 19 19 20 22 22 22 23 23 24 25 27 27 28 28 29 29 30 20 21 14 23 24 26 9 11 14 18 21 21 26 44 9 10 31 32 33 34 11 12 13 15 35 16 36 17 16 18 37 19 38 39 20 40 41 42 43 24 25 27 25 26 28 45 29 46 30 47 30 48 49 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 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 46 47 48 49 5.196 9.9658 4.3858 3.707 10.323 6.6742 5.2893 10.323 10.9066 9.3768 9.3768 8.5108 8.5108 10.6337 7.6447 7.6447 11.6122 6.7787 11.9228 5.8652 5.696 2.809 3.888 3.7226 2.9155 4.2948 2 3.8271 2.1045 3.0181 10.8604 10.072 11.3675 11.3675 8.5108 8.5108 7.1078 12.226 11.6327 11.3335 12.1154 12.5121 5.7362 5.6537 2.4555 1.4336 4.3935 1.6029 3.0829 -0.8662 -4.7022 2.7919 0.2088 -3.0074 -0.2081 0.9133 -1.3979 -2.2027 -1.7026 -2.7027 -1.2026 -3.2027 -3.9579 -1.7026 -2.7027 -4.1641 -1.2026 -5.1146 -1.6094 -0.0002 3.1256 1.9314 3.5323 2.1372 1.0179 3.7134 4.5269 4.7079 5.1146 -1.0887 -0.831 -2.6174 -1.7879 -0.5827 -3.8226 -3.0126 -4.0768 -3.5445 -5.3072 -5.704 -4.922 -2.2158 1.4149 1.7216 3.4612 4.779 5.0723 5.7312 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 10 10 11 12 13 15 18 22 22 22 23 24 27 28 29 20 21 23 24 18 21 11 12 13 15 16 16 20 24 25 27 25 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B3000400000000000000000000000000162C4800030600000000000005801FC00001E04100000000C0CC5DE04B3D7D3C81448AC03A572740282F8A9652A39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A798DFE2EE08000200000A00001000040000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19N3O3S/c1-2-21(27)26-10-9-15-11-14(7-8-18(15)26)17-13-30-23(24-17)25-22(28)20-12-16-5-3-4-6-19(16)29-20/h3-8,11-13H,2,9-10H2,1H3,(H,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAOZYJRAQVDAPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.11471265 30 0 0 0 0 0 0 0 1 -1