40075306 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 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 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 14 15 16 18 18 18 20 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 29 29 29 19 21 15 17 28 29 9 11 15 17 19 40 19 20 9 10 30 31 32 33 11 12 13 14 34 16 35 16 17 18 36 37 38 39 21 22 25 23 24 26 41 27 42 43 44 45 28 46 28 47 48 49 50 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 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 8.044 13.0677 9.8806 2.5878 13.4249 9.0146 7.235 13.4249 14.0085 12.4787 12.4787 11.6127 11.6127 10.7466 13.7356 10.7466 9.8806 14.7141 8.1486 6.5659 7.0659 5.5714 5.1646 4.9836 6.6591 4.1701 3.989 3.5823 2 13.9623 13.1739 14.4694 14.4694 11.6127 11.6127 10.2097 14.5862 15.3207 14.8419 9.0146 5.529 5.2357 7.2255 6.407 6.0927 3.9179 3.6246 2.5016 1.6356 1.4984 1.6863 -2.8078 1.6918 0.6101 -1.1129 0.1918 0.2851 0.4965 -0.3082 0.1918 -0.8082 0.6918 -1.3082 0.1918 -2.0635 -0.8082 0.6918 -2.2697 0.6918 1.0282 1.8942 0.9237 0.0101 1.7327 2.8078 -0.0944 1.6282 0.7146 1.4191 0.8057 1.0634 -0.7229 0.1065 1.3118 -1.9282 -1.1182 -2.8764 -2.3975 -1.663 -0.4282 -0.4915 2.2991 3.0599 3.3742 2.5556 -0.6608 2.1298 1.7835 1.9207 1.0547 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 14 20 22 22 23 24 26 27 19 21 19 20 11 12 13 14 16 16 21 23 24 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 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 4 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 1-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]indoline-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-2-thiazolyl]-2,3-dihydroindole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-acetyl-<I>N</I>-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethanoyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,3-dihydroindole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]indoline-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N3O3S/c1-13-20(15-4-7-18(28-3)8-5-15)23-22(29-13)24-21(27)17-6-9-19-16(12-17)10-11-25(19)14(2)26/h4-9,12H,10-11H2,1-3H3,(H,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PQLWQPJXZWVZCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13036271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(S1)NC(=O)C2=CC3=C(C=C2)N(CC3)C(=O)C)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(S1)NC(=O)C2=CC3=C(C=C2)N(CC3)C(=O)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 2021.10.14 407.13036271 29 0 0 0 0 0 0 0 1 -1