10421910 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 8 8 8 7 7 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 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 16 16 16 17 17 17 18 18 18 14 16 12 18 14 7 8 19 15 7 9 11 10 9 14 15 12 20 13 21 13 22 17 23 24 25 26 27 28 29 30 1 1 1 1 2 1 1 1 3 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 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 8.4939 2.866 8.4939 6.4103 7.0316 5.4641 5.4641 6.9939 6.4103 4.5981 4.5981 3.732 3.732 7.9939 6.721 9.4939 9.9939 2 6.6029 4.5981 4.5981 3.1951 9.3863 10.0765 10.5309 10.3039 9.457 1.69 1.4631 2.31 1.3529 1.4869 -0.3792 1.2916 -2.2189 -0.0131 0.9869 0.4869 -0.3179 1.4869 -0.5131 0.9869 -0.0131 0.4869 -1.2684 1.3529 2.2189 0.9869 1.8809 2.1069 -1.1331 -0.3231 0.7423 1.1408 1.9089 2.7558 2.5289 1.5238 0.6769 0.4499 8 8 8 8 8 8 8 8 8 8 4 4 6 6 6 7 8 10 11 12 7 8 7 9 11 10 9 12 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 363 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C073300000000000000000000000000000016000000030000000000000005801F000001E00100000000C0CA19E0232CEF2C99400B80724F24C04A28820272220089921B66CD80EA6F2C4B5BB87312866D019D8E90F98D9F39EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 3-cyano-6-methoxy-1H-indole-2-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-cyano-6-methoxy-1H-indole-2-carboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 3-cyano-6-methoxy-1H-indole-2-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl 3-cyano-6-methoxy-1H-indole-2-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-cyano-6-methoxy-1H-indole-2-carboxylic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H12N2O3/c1-3-18-13(16)12-10(7-14)9-5-4-8(17-2)6-11(9)15-12/h4-6,15H,3H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NUGJEJKLIKCUBH-UHFFFAOYSA-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 2011.09.13 244.084792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H12N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.24598 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)OC)C#N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)OC)C#N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 75.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.084792 18 0 0 0 0 0 0 0 1 5