10134976 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 8 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 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 14 15 15 15 15 16 16 17 17 18 19 20 21 23 23 24 24 24 25 25 26 26 27 27 28 28 29 10 16 20 21 22 50 22 7 9 11 19 21 8 13 10 12 14 30 31 17 12 32 33 18 34 22 35 36 16 19 37 38 39 40 18 41 42 20 24 23 25 26 43 44 45 27 46 28 47 29 48 29 49 51 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 6.6227 3.308 11.0133 9.3669 8.435 4.7861 7.4888 7.4888 8.7456 6.6227 9.0186 8.435 6.6227 9.7241 5.7567 5.7567 5.7567 5.7567 4.8907 3.9771 3.808 10.0348 3.4013 3.7692 2.4067 3.989 2 3.5823 2.5878 8.1318 8.7251 9.6386 8.6276 6.6227 10.338 9.7447 6.3673 5.9688 5.1461 5.5446 5.2198 5.2198 3.1628 3.6403 4.3757 2.0423 4.6056 1.3834 3.9467 11.2059 2.3356 -0.1178 2.2186 -5.236 -5.7741 -2.9225 2.8768 -2.6178 -1.6178 -3.873 -1.1178 -2.1178 -1.313 -3.1178 -4.0792 1.3822 0.3822 -1.6178 -2.6178 1.8822 1.4755 3.0847 -5.0298 3.9982 0.4973 4.1027 4.8072 5.0163 5.7208 5.8253 -3.9604 -4.4927 -2.1178 -0.7237 -3.7378 -3.9919 -3.4596 1.2746 1.9648 0.4899 -0.2004 -1.3078 -2.9278 0.6263 -0.1091 0.3684 3.6012 4.7424 5.0811 6.2224 -5.8253 6.3917 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 7 8 8 10 11 13 17 19 23 23 25 26 27 28 20 21 7 11 19 21 8 13 10 12 17 12 18 18 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 539 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000162C0000030600000000000005801FC00001E00000800000C0CE19E063ECEF30C1640A803B5F75C048288203F622008D821BF6CD80E26FAC4B5BB8F7928E6C419D8E987FAD8A38E00000002000A00000000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]indol-1-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-1-indolyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]indol-1-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OMSPUVWUIHNYCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.15795719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.15795719 29 0 0 0 0 0 0 0 1 -1