27899442 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 16 8 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 22 23 24 25 25 25 26 26 26 27 27 27 20 24 13 21 26 22 27 8 10 13 17 24 8 9 28 29 30 31 10 11 12 14 32 15 33 16 15 17 34 18 19 20 22 35 21 36 37 23 23 38 25 39 40 41 42 43 44 45 46 47 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 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 2 6.7698 10.7303 10.016 7.127 3.4782 7.127 7.7106 6.1808 6.1808 5.3147 5.3147 7.4376 4.4487 4.4487 8.4161 3.5827 8.7268 9.084 2.6691 10.0625 9.7053 10.3732 2.5 2.0933 11.7088 10.9945 7.6644 6.8759 8.1714 8.1714 5.3147 5.3147 3.9118 8.3127 8.8914 2.5402 10.9798 2.6597 1.8411 1.5269 11.581 12.3155 11.8367 10.8666 11.6011 11.1223 1.9159 -1.9201 -0.0996 -3.4892 -0.2252 2.574 1.3842 0.5795 1.0795 0.0795 1.5795 -0.4205 -1.1758 1.0795 0.0795 -1.382 1.5795 -2.3325 -0.6377 1.1728 -0.8439 -2.5387 -1.7944 2.7819 3.6955 -0.3058 -3.6955 1.6934 1.9511 0.1648 0.9942 2.1995 -1.0405 -0.2305 -2.794 -0.0484 0.5663 -1.9223 3.9476 4.2619 3.4433 -0.9125 -0.4337 0.3009 -4.3021 -3.8233 -3.0888 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 10 11 12 14 16 16 17 18 19 21 22 20 24 17 24 10 11 12 14 15 15 18 19 20 22 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 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 0 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 00000371E07B3000400000000000000000000000000162C0000030600000000000005801D000001E04000000000C0CC5DE06B2C793081408AC032572540082F8A0652A380888353E6CD80C27B2E4B59B84312865C615E8E987BAE8DC8E08000308000200001000061000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethoxyphenyl)-[5-(2-methylthiazol-4-yl)indolin-1-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethoxyphenyl)-[5-(2-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethoxyphenyl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dimethoxyphenyl)-[5-(2-methylthiazol-4-yl)indolin-1-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N2O3S/c1-13-22-19(12-27-13)14-4-5-20-15(8-14)6-7-23(20)21(24)16-9-17(25-2)11-18(10-16)26-3/h4-5,8-12H,6-7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTOHFVOYCOUKRE-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 2021.10.14 380.11946368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)C4=CC(=CC(=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)C4=CC(=CC(=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.11946368 27 0 0 0 0 0 0 0 1 -1