608124 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 18 19 19 19 20 20 20 15 20 17 30 17 18 10 11 23 12 18 29 8 9 11 10 13 12 21 22 14 17 24 25 15 26 16 27 16 28 19 31 32 33 34 35 36 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 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 31 32 33 34 35 36 2.866 8.4939 8.4939 4.7175 6.4103 6.3638 6.4103 5.4641 6.721 5.4641 6.9939 6.0531 4.5981 4.5981 3.732 3.732 7.9939 5.696 6.0066 2 7.2679 7.1035 6.6029 5.5062 5.6706 4.5981 4.5981 3.1951 6.9705 9.1139 6.5959 6.1992 5.4173 1.69 1.4631 2.31 -0.8754 -2.7414 -1.0094 2.1127 -2.6801 1.5747 -1.0707 -1.3754 -0.1202 -2.3754 -1.8754 0.6241 -0.8754 -2.8754 -1.3754 -2.3754 -1.8754 2.319 3.2695 -1.3754 -0.4122 0.3677 -3.2695 0.9162 0.1362 -0.2554 -3.4954 -2.6854 1.7025 -2.7414 3.0769 3.8588 3.4621 -0.8385 -1.6854 -1.9124 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 10 13 14 15 10 11 8 11 10 13 14 15 16 16 0 Compound Canonicalized 5 2015.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073380000000000000000000000000000016000000030000000000000005801F000001E00100800000C0CC19E0632CEF2C99600A80325F25C048288202722200899A1BE6CD80E26F2C4B5BB84712864D611D8F907B8D9F39E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-acetamidoethyl)-5-methoxy-1<I>H</I>-indole-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JISUWGUTYVGVCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.11100700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.11100700 20 0 0 0 0 0 0 0 1 -1