68465233 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 8 8 8 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 15 43 15 17 44 6 8 29 12 13 34 7 15 25 9 26 27 11 14 28 10 13 12 16 17 19 18 30 31 32 33 20 35 22 21 36 23 37 21 38 39 24 40 24 41 42 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 6 4 7 15 25 3 1 8 4 11 14 28 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 7.6138 6.3246 9.2136 6.2781 4.6783 5.9674 4.9889 7.2566 4.6783 3.732 7.5673 3.732 5.2619 7.9244 6.6353 2.866 8.5458 2.866 6.8994 2 2 8.8564 7.2101 8.1886 5.5534 4.9684 4.3751 7.064 5.864 5.8819 7.463 8.3385 8.3859 4.8709 2.866 2.866 6.2928 1.4631 1.4631 9.4631 6.796 8.3812 8.0279 9.8203 -0.8645 -2.0212 1.2428 0.6241 -3.0926 -0.3264 -0.5326 0.8304 -1.4831 -1.7879 1.7809 -2.7879 -2.2879 0.0861 -1.0707 -1.2879 1.9871 -3.2879 2.5252 -1.7879 -2.7879 2.9376 3.4757 3.6819 0.1351 0.0871 -0.4453 0.241 1.0856 -2.2879 -0.328 -0.3754 0.5001 -3.6819 -0.6679 -3.9079 2.3973 -1.4779 -3.0979 3.0655 3.9372 4.2712 -1.3259 1.3706 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 9 9 10 10 11 11 12 16 17 18 19 20 22 23 12 13 7 14 10 13 12 16 17 19 18 20 22 21 23 21 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CC19E043ECEF2C99200A80334F74C0082802031222008D9A1BE6C980A26F2C291B384700866D011D8D80798D9F28E80000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(2-hydroxyphenyl)ethylamino]-3-(1<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-(2-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O3/c1-12(14-6-3-5-9-18(14)22)21-17(19(23)24)10-13-11-20-16-8-4-2-7-15(13)16/h2-9,11-12,17,20-22H,10H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GVFGBLJOBJSFJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1O)NC(CC2=CNC3=CC=CC=C32)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1O)NC(CC2=CNC3=CC=CC=C32)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.14739250 24 2 0 2 0 0 0 0 1 -1