357194 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 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 19 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 29 30 31 32 32 33 33 34 35 35 36 36 37 37 38 18 19 31 34 30 12 13 19 15 20 45 22 25 51 28 30 55 10 11 13 14 11 12 39 40 41 42 43 16 15 17 18 18 44 20 21 22 46 47 48 49 23 24 50 25 26 27 28 52 29 53 29 54 31 32 33 56 34 35 36 37 57 38 58 38 59 60 2 2 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 9 10 11 13 14 3 1 10 9 11 12 39 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 4.3958 7.2881 10.1474 11.3526 5.9989 2.5836 8.634 9.6577 4.3958 4.6051 3.6583 5.5938 5.2619 3.5298 3.5298 5.2619 2.5836 4.3958 6.9774 2 2.2729 7.6452 7.436 8.2948 9.0391 8.501 9.9896 9.4515 10.1958 10.6083 10.8145 11.7223 11.6192 10.6407 12.2871 10.33 11.9764 10.9979 4.4773 3.1688 3.3687 5.465 6.1834 5.7988 2.391 1.38 1.6836 2.0803 2.8623 6.8688 8.944 8.0395 10.4511 10.7851 9.1963 12.2592 12.8937 9.7234 12.3905 10.8053 6.0147 4.0044 -3.4569 -1.0735 2.8476 4.8195 2.4126 -1.4307 3.0147 2.0429 2.3475 1.9399 3.5147 3.5147 4.5147 4.5147 3.21 5.0147 3.0539 4.0147 2.2595 2.3096 1.3378 0.837 1.5048 -0.1415 1.1942 -0.4522 0.2157 -1.7414 -2.7198 -3.125 -4.1137 -4.3199 -4.858 -5.2704 -5.8085 -6.0147 1.4362 2.728 1.7993 1.3334 1.7481 4.8247 5.4088 4.0147 2.4521 1.6702 2.0669 1.0875 2.9496 -0.5556 1.6082 0.0231 -1.8448 -2.815 -4.7301 -5.3983 -6.27 -6.604 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 9 10 14 14 17 22 23 24 24 25 26 27 28 31 32 33 33 34 35 36 37 31 34 15 20 22 25 11 11 15 17 20 23 24 25 26 27 28 29 29 32 33 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000001800000162C589003C608100000000005881FE00001E00100000000F0CC19E043EC6F3C99440A803B577540282882037222008D9A1FE6CD80E66F2C4B5BF973928E4D611D8E9C798DFE2FF80008040000A00000001008000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-oxomethyl]-1H-indol-5-yl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.0<SUP>1,12</SUP>.0<SUP>2,6</SUP>]trideca-2(6),3,8-triene-10-carbonyl)-1<I>H</I>-indol-5-yl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(3-methyl-7-oxidanylidene-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)carbonyl]-1H-indol-5-yl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(7-keto-3-methyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)-1H-indol-5-yl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H22N4O4/c1-15-13-31-27-22(35)11-25-30(26(15)27)12-18(30)14-34(25)29(37)21-9-17-8-19(6-7-20(17)33-21)32-28(36)24-10-16-4-2-3-5-23(16)38-24/h2-11,13,18,31,33H,12,14H2,1H3,(H,32,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BYRVKDUQDLJUBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.16410520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H22N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8O7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8O7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.16410520 38 2 0 2 0 0 0 0 1 -1