47047776 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 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 17 19 19 19 21 21 22 23 23 24 24 25 25 26 26 26 27 27 28 28 30 30 30 20 22 14 18 29 30 9 11 14 18 20 43 20 21 9 10 31 32 33 34 11 12 13 15 35 16 36 17 16 18 37 19 38 39 40 41 42 22 23 26 24 25 27 44 28 45 46 47 48 29 49 29 50 51 52 53 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 4.7906 10.6233 7.4362 2.9945 10.9805 6.5702 5.5996 10.9805 11.5641 10.0343 10.0343 9.1682 9.1682 11.2912 8.3022 8.3022 12.2697 7.4362 12.5803 5.7041 4.6215 4.1215 4.2147 4.8025 3.2202 3.127 4.3958 2.8135 3.4013 2 11.5179 10.7295 12.025 12.025 9.1682 9.1682 7.7653 12.8835 12.2902 11.991 12.7729 13.1696 6.5702 5.4191 2.8558 3.0621 2.5103 3.1918 4.7602 2.1969 2.0648 1.3834 1.9352 -0.9313 -4.0241 0.4754 4.332 -2.3293 -1.0246 0.4699 -0.7198 -1.5246 -1.0246 -2.0246 -0.5246 -2.5246 -3.2798 -1.0246 -2.0246 -3.486 -0.5246 -4.4366 -0.5246 0.6779 -0.1882 1.5914 2.4004 1.6959 -0.2927 3.314 2.6095 3.4185 4.4366 -0.4106 -0.1529 -1.9393 -1.1098 0.0954 -3.1446 -2.3346 -3.3987 -2.8664 -4.6292 -5.0259 -4.244 -1.6446 2.3356 1.1943 0.3239 -0.3575 -0.9093 3.8156 2.6743 5.0532 4.5014 3.82 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 11 12 13 15 21 23 23 24 25 27 28 20 22 20 21 11 12 13 15 16 16 22 24 25 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CC1DE0633D793C81408AC032572740082F8A9652A390998352E6CD88C26B2E4BD9B8431286CC713C8E9A798D9E39E28000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]-1-propanoyl-indoline-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methoxyphenyl)-5-methyl-2-thiazolyl]-1-(1-oxopropyl)-2,3-dihydroindole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-propanoyl-2,3-dihydroindole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]-1-propionyl-indoline-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H23N3O3S/c1-4-20(27)26-12-11-16-13-17(7-10-19(16)26)22(28)25-23-24-21(14(2)30-23)15-5-8-18(29-3)9-6-15/h5-10,13H,4,11-12H2,1-3H3,(H,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYYVDQORQAAWRD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.14601278 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H23N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=C(S3)C)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=C(S3)C)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 421.14601278 30 0 0 0 0 0 0 0 1 -1