6883561 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 18 18 19 20 20 21 21 23 24 24 25 26 17 18 22 6 9 12 5 15 22 40 7 10 8 11 9 15 27 13 28 14 29 23 30 31 14 32 33 34 17 19 20 21 19 22 35 24 36 25 37 26 25 38 39 41 1 1 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 3 2 1 1 1 4 -1 5 15 8 34 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 38 39 40 41 6.9837 7.9244 4.6783 5.9674 6.2781 3.732 3.732 4.6783 5.2619 2.866 2.866 4.9889 2 2 4.9889 8.5178 7.5673 7.5673 8.5135 9.2621 7.361 7.2566 5.9674 9.0559 8.1054 6.9459 5.8819 2.866 2.866 4.3751 4.9684 1.4631 1.4631 4.5749 9.0138 9.8514 6.7717 9.5173 7.9775 5.864 7.5526 2.359 -0.1406 -3.3192 -0.553 0.3975 -3.0145 -2.0145 -1.7098 -2.5145 -3.5145 -1.5145 -4.2698 -3.0145 -2.0145 -0.7592 2.853 3.1637 1.5542 1.859 3.5209 4.1422 0.6037 -4.476 4.4994 4.8101 -4.6822 -2.5145 -4.1345 -0.8945 -4.3571 -4.8894 -3.3245 -1.7045 -0.2978 1.4928 3.3283 4.3348 4.9134 5.4167 0.859 -4.8101 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 7 7 8 10 11 13 16 16 16 17 18 20 21 24 17 18 6 9 7 10 8 11 9 13 14 14 17 19 20 21 19 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300000000000000000000000000000016240000030600000000000005801FE00001E00180000000C0CC19E043CC6F36E1440E81BB57754029288203522201AD821FE6CD80E26F2C4B59F873928E4C811C8E98798DFE0EE80000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-prop-2-ynylindol-3-yl)methyleneamino]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-prop-2-ynyl-3-indolyl)methylideneamino]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-(1-propargylindol-3-yl)methyleneamino]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H15N3O2/c1-2-11-24-14-16(17-8-4-5-9-18(17)24)13-22-23-21(25)20-12-15-7-3-6-10-19(15)26-20/h1,3-10,12-14H,11H2,(H,23,25)/b22-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZQIDSLXLXCION-LPYMAVHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.116426730 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H15N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C#CCN1C=C(C2=CC=CC=C21)C=NNC(=O)C3=CC4=CC=CC=C4O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C#CCN1C=C(C2=CC=CC=C21)/C=N/NC(=O)C3=CC4=CC=CC=C4O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.116426730 26 0 0 0 1 1 0 0 1 -1