53393842 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 50 51 52 53 54 55 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 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 19 20 22 22 22 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 20 21 15 26 29 27 30 9 11 15 18 21 21 22 46 9 10 31 32 33 34 11 12 13 14 35 16 36 16 18 17 37 19 38 39 20 40 41 42 43 23 44 45 24 25 27 47 26 48 28 28 49 50 51 52 53 54 55 1 1 2 1 1 1 1 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 1 2 1 1 1 2 1 1 2 1 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6.1105 10.8803 2.4067 5.5714 11.2375 7.5887 6.2038 11.2375 11.8211 10.2913 10.2913 9.4252 9.4252 8.5592 11.5481 8.5592 12.5267 7.6932 12.8373 6.7796 6.6105 5.2092 4.8025 5.3903 3.808 3.4013 4.9836 3.989 2 5.1646 11.7749 10.9865 12.282 12.282 9.4252 9.4252 8.0223 13.1405 12.5472 12.248 13.0299 13.4266 6.6507 4.6077 5.2525 6.5682 6.0069 3.4436 3.7369 2.5664 1.7478 1.4336 5.731 4.9124 4.5982 -0.9972 -4.8332 2.9231 4.332 -3.1383 -0.3391 0.7824 -1.5289 -2.3336 -1.8336 -2.8336 -1.3336 -3.3336 -1.8336 -4.0888 -2.8336 -4.2951 -1.3336 -5.2456 -1.7403 -0.1312 0.8869 1.8005 2.6095 1.905 2.8185 3.523 3.6276 3.8366 5.2456 -1.2196 -0.962 -2.7483 -1.9189 -0.7136 -3.9536 -3.1436 -4.2077 -3.6754 -5.4382 -5.8349 -5.053 -2.3468 0.7369 0.2684 1.284 2.5447 1.4034 4.194 4.0888 4.403 3.5844 5.4978 5.812 4.9934 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 10 10 11 12 13 14 18 23 23 24 25 26 27 20 21 18 21 11 12 13 14 16 16 20 24 25 27 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9612A390988B53E6C988C27A2E4B99B8430286DC617C8E827B0E0DC0E08000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]thiazol-4-yl]indolin-1-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-4-thiazolyl]-2,3-dihydroindol-1-yl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[2-[(3,5-dimethoxybenzyl)amino]thiazol-4-yl]indolin-1-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O3S/c1-4-22(27)26-8-7-17-11-16(5-6-21(17)26)20-14-30-23(25-20)24-13-15-9-18(28-2)12-19(10-15)29-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVRVXVSJFKRKNT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4=CC(=CC(=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4=CC(=CC(=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.16166284 30 0 0 0 0 0 0 0 1 -1