69201182 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 23 25 25 26 26 26 11 32 15 19 14 24 26 24 17 22 8 10 27 28 9 12 11 13 11 14 15 29 16 30 17 16 31 18 20 33 23 34 35 21 36 22 24 37 25 38 39 40 41 42 43 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 8.453 4.5981 10.226 12.726 11.226 11.226 8.1424 7.1962 7.1962 8.726 8.1424 6.3301 6.3301 9.726 5.4641 5.4641 10.226 9.726 3.732 10.226 11.226 11.726 2.866 11.726 2 13.226 7.8913 8.6798 6.3301 6.3301 4.9272 8.039 9.106 4.1306 3.3335 9.916 12.346 2.866 2 1.4631 12.689 13.536 13.7629 2.812 0.0567 1.9227 -2.4074 -3.2734 0.1907 0.252 0.5567 1.5567 1.0567 1.8614 0.0567 2.0567 1.0567 0.5567 1.5567 0.1907 -0.6753 0.5567 -1.5414 -1.5414 -0.6753 0.0567 -2.4074 0.5567 -3.2734 -0.3149 -0.0573 -0.5633 2.6767 1.8667 3.2734 -0.6753 1.0316 1.0316 -2.0783 -0.6753 -0.5633 1.1767 0.2467 -3.5834 -3.8104 -2.9634 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 12 13 15 17 18 20 21 17 22 9 12 13 15 16 16 18 20 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001000000003C400000000000004001C000001E00000800000C0CE19E063E8E92081600A803B4F74C0082882037222008D821BE6CD80C26FAC4B5BB8679A8E6C011C8F9C798F9FF9EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(6-allyloxy-3-hydroxy-1H-indene-2-carbonyl)pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(3-hydroxy-6-prop-2-enoxy-1H-inden-2-yl)-oxomethyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(3-hydroxy-6-prop-2-enoxy-1<I>H</I>-indene-2-carbonyl)pyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-(3-hydroxy-6-prop-2-enoxy-1H-indene-2-carbonyl)pyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-[(3-oxidanyl-6-prop-2-enoxy-1H-inden-2-yl)carbonyl]pyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(6-allyloxy-3-hydroxy-1H-indene-2-carbonyl)nicotinic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17NO5/c1-3-8-26-14-5-6-15-13(9-14)10-16(18(15)22)19(23)17-7-4-12(11-21-17)20(24)25-2/h3-7,9,11,22H,1,8,10H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ULYZQEYKXNQZTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.11067264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CN=C(C=C1)C(=O)C2=C(C3=C(C2)C=C(C=C3)OCC=C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CN=C(C=C1)C(=O)C2=C(C3=C(C2)C=C(C=C3)OCC=C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.11067264 26 0 0 0 0 0 0 0 1 -1