69708593 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 8 8 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 21 21 9 18 21 5 7 10 19 33 34 6 9 8 13 8 12 22 11 14 23 16 17 15 24 25 26 27 15 28 29 18 30 20 31 19 20 32 35 36 37 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 4.3211 7.5673 3.732 8.903 4.6783 5.2619 3.732 4.6783 4.9889 2.866 5.9674 2.866 6.2619 2 2 6.2781 6.6353 7.2566 7.9244 7.6138 6.8994 4.8709 2.866 2.866 6.2619 6.8819 6.2619 1.4631 1.4631 5.864 6.4427 8.0279 9.317 9.0956 6.438 6.4854 7.3609 -0.593 -2.1622 1.4065 -0.6736 1.1018 1.9065 2.4065 2.7112 0.1513 0.9065 -0.055 2.9065 1.9065 1.4065 2.4065 -1.0055 0.6893 -1.2117 -0.4674 0.4831 -2.9065 3.3006 0.2865 3.5265 1.2865 1.9065 2.5265 1.0965 2.7165 -1.4669 1.2787 0.9446 -0.2121 -1.2629 -2.4924 -3.368 -3.3206 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 5 6 7 7 10 11 11 12 14 16 17 18 19 5 7 10 6 8 8 12 14 16 17 15 15 18 20 19 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B30000000000000000000000000000001600000003C400000000000005801F000001E00100000000C0CC19E063EC6B34C1C00A803B477440082882037222008D821BF6CD80E26F2C4B5BB85312864D011C8E9879AD9F39E08000100000010001000020000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-3-methoxy-phenyl)-(2-methylindolizin-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-3-methoxyphenyl)-(2-methyl-3-indolizinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-3-methoxyphenyl)-(2-methylindolizin-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-3-methoxyphenyl)-(2-methylindolizin-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-azanyl-3-methoxy-phenyl)-(2-methylindolizin-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-3-methoxy-phenyl)-(2-methylindolizin-3-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O2/c1-11-9-13-5-3-4-8-19(13)16(11)17(20)12-6-7-14(18)15(10-12)21-2/h3-10H,18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTYBLVLAFKWBLD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=C(C=C3)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=C(C=C3)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.121177757 21 0 0 0 0 0 0 0 1 -1