49792284 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 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 29 10 10 11 36 30 8 9 10 12 11 13 14 31 32 16 33 34 35 15 37 19 20 17 18 17 38 39 23 24 21 40 22 41 25 30 25 43 26 42 27 44 45 28 29 28 46 47 1 1 1 2 1 1 1 3 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 7 8 9 10 12 3 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 4 3 2 8.9939 7.4103 10.4448 7.4103 6.4641 8.2204 7.9939 6.4641 7.103 5.5981 8.1176 4.732 5.5981 4.732 3.866 8.9276 7.2047 8.8248 7.1019 3.866 3 7.9119 3 2.134 2.134 3 9.6348 8.4912 8.8166 7.6929 6.9124 6.513 7.6029 5.5981 5.5981 4.1951 9.4935 6.7025 4.403 6.5359 3 7.8482 1.597 1.597 1.6272 2.6272 1.6272 -1.8728 -2.6775 3.2669 -1.0681 -1.3728 -0.4817 -1.8728 -2.3728 -0.1165 -0.8728 0.513 -1.3728 -2.8728 -2.3728 -0.8728 1.0994 0.9213 2.0941 1.916 0.1272 -1.3728 2.5024 0.6272 -0.8728 0.1272 1.6272 2.6805 -1.0394 -0.3118 0.0741 0.4735 -0.3071 -3.2669 -0.2528 -3.4928 -2.6828 0.8462 0.5578 0.4372 2.1692 -1.9928 3.1191 -1.1828 0.4372 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 11 13 14 14 15 16 18 18 19 20 21 22 23 24 26 27 12 11 13 16 15 19 20 17 17 23 24 21 22 25 25 26 27 28 28 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21800000000000000000000000000001600000003060C0000000000058015000001F00100000000E0881981032C082C00000980625525000A2000021020008880100648808A032C09591842008609400C8C80F1C88C08F88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]indolin-3-yl]methyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1<I>H</I>-indol-3-yl]methyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[3-methyl-2-oxidanylidene-5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]methyl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-keto-3-methyl-5-[3-(trifluoromethyl)phenyl]indolin-3-yl]methyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17F3N2O/c1-23(13-15-4-2-5-16(10-15)14-28)20-12-18(8-9-21(20)29-22(23)30)17-6-3-7-19(11-17)24(25,26)27/h2-12H,13H2,1H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LKPSRIPMCUPRPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.12929766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17F3N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)NC1=O)CC4=CC(=CC=C4)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)NC1=O)CC4=CC(=CC=C4)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.12929766 30 1 0 1 0 0 0 0 1 -1