741765 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 23 24 24 24 25 13 14 26 45 26 6 10 11 16 17 13 14 15 9 13 20 14 21 23 27 28 24 29 30 15 18 19 31 18 32 19 33 34 35 22 36 25 37 25 26 38 39 40 41 42 43 44 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 13 14 15 12 31 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 7.2579 7.2579 2.5369 3.403 10.5309 10.0309 7.5309 6.001 6.001 11.5309 10.0309 9.0309 6.9473 6.9473 8.5309 10.5309 9.0309 10.0309 8.5309 5.135 5.135 4.269 12.0309 10.5309 4.269 3.403 11.4232 12.1135 9.5559 9.5559 8.8409 11.1509 8.7209 10.3409 7.9109 5.135 5.135 12.5678 12.3409 11.4939 11.0678 10.8409 9.9939 3.732 2 0.0348 -3.4757 -1.2204 0.2796 1.7436 0.8776 -1.7204 -1.2204 -2.2204 1.7436 2.6097 -0.8544 -0.9157 -2.5252 -1.7204 0.0116 0.8776 -0.8544 0.0116 -0.7204 -2.7204 -1.2204 2.6097 3.4757 -2.2204 -0.7204 1.1331 1.5316 3.0082 2.2112 -2.2574 0.0116 1.4146 -1.3914 0.0116 -0.1004 -3.3404 2.2997 3.1466 2.9197 3.1657 4.0126 3.7857 -2.5304 -0.9104 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 12 12 16 17 20 21 22 16 17 9 20 21 18 19 18 19 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 599 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 00000371E07A3800000000000000000000000000000180000000306000000000000060014000001E00000800000C0CC1980432C8830002008802A4D24800820000250200088801086CC8082632C8959184710864C001C8D98799CEF0AEC8000200001000009000040000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[[4-(diethylamino)phenyl]methylene]-1,3-dioxo-indane-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-dioxo-5-indenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-dioxoindene-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-dioxoindene-5-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-bis(oxidanylidene)indene-5-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[4-(diethylamino)benzylidene]-1,3-diketo-indane-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19NO4/c1-3-22(4-2)15-8-5-13(6-9-15)11-18-19(23)16-10-7-14(21(25)26)12-17(16)20(18)24/h5-12H,3-4H2,1-2H3,(H,25,26)/b18-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UIKDDODRJJDDNG-WQRHYEAKSA-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 2021.10.14 349.13140809 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C=C2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.13140809 26 0 0 0 1 1 0 0 1 -1