5525375 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 48 49 8 8 8 7 7 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 1 1 1 1 1 2 2 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 15 16 17 17 17 18 19 19 21 21 22 22 23 24 24 24 25 25 25 26 26 26 12 20 26 20 7 10 12 15 16 35 18 24 25 8 27 28 9 29 30 14 16 11 17 13 20 13 18 15 19 21 31 32 33 34 36 22 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 13 11 12 18 36 6 2 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 48 49 8.0377 4.9957 6.644 6.2781 4.6783 8.9543 5.9674 4.9889 4.6783 5.6917 6.2809 7.2297 7.2314 3.732 3.732 5.2619 4.6917 8.0414 2.866 5.9735 2.866 2 2 9.7643 9.0571 4.6884 5.988 6.5812 4.9684 4.3751 5.8819 4.6928 4.0717 4.6906 4.8709 7.9777 2.866 2.866 1.4631 1.4631 10.1279 10.2665 9.4008 8.4404 9.1208 9.6738 5.2784 4.4978 4.0984 0.0058 3.0668 3.5992 0.2876 -3.4291 1.773 -0.6629 -0.8691 -1.8196 1.0976 1.9056 0.595 1.595 -2.1244 -3.1244 -2.6244 1.0994 2.1814 -1.6244 2.8572 -3.6244 -2.1244 -3.1244 2.3594 0.7784 4.0184 -1.2826 -0.7503 -0.2495 -0.7818 -2.6244 1.7194 1.1004 0.4794 -4.0184 2.7981 -1.0044 -4.2444 -1.8144 -3.4344 1.8572 2.723 2.8617 0.7146 0.1616 0.8421 4.209 4.6084 3.8279 8 8 8 8 8 8 8 8 8 8 5 5 9 9 14 14 15 19 21 22 15 16 14 16 15 19 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B300000000000000000000000000000016200000030000000000000005801F000001E00100000000C08C19E063EC8F3C99400A80335F75C0082802031022008D9A13864D80824F2C0B19184300864D600C8E9C73780C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-pyrrole-3-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-3-pyrrolecarboxylic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (4Z)-4-(dimethylaminomethylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxidanylidene-pyrrole-3-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (4Z)-4-(dimethylaminomethylene)-1-[2-(1H-indol-3-yl)ethyl]-5-keto-2-methyl-2-pyrroline-3-carboxylic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H23N3O3/c1-13-18(20(25)26-4)16(12-22(2)3)19(24)23(13)10-9-14-11-21-17-8-6-5-7-15(14)17/h5-8,11-12,21H,9-10H2,1-4H3/b16-12- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UVKATTBKFKRABE-VBKFSLOCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 353.173942 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H23N3O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 353.41492 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=CN(C)C)C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(/C(=C/N(C)C)/C(=O)N1CCC2=CNC3=CC=CC=C32)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 65.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 353.173942 26 0 0 0 1 1 0 0 1 1