60196290 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 61 62 63 64 65 66 67 68 69 70 71 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 15 16 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 29 29 29 30 30 30 31 31 32 32 33 34 35 35 35 36 36 36 33 17 28 35 69 37 70 38 71 37 38 18 24 25 17 19 44 15 16 27 28 56 14 15 17 39 16 20 22 21 19 40 41 42 43 45 46 47 23 48 49 50 51 26 28 29 52 53 30 54 55 27 31 32 57 58 59 60 61 62 33 63 34 64 34 65 36 37 66 38 67 68 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 13 14 15 17 39 3 1 35 4 36 37 66 3 1 21 16 48 23 28 26 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 0 6.5992 5.1279 6.5886 8.3206 3.9905 7.4546 4.8566 10.2029 7.8843 5.5754 3.5443 6.2361 5.2418 6.4423 4.8335 6.9065 9.5325 8.5547 4.7433 3.855 7.3552 3.5443 11.1807 9.8956 2.5981 2.5981 4.1279 11.8511 10.566 1.732 1.732 0.866 0.866 6.5886 5.7226 7.4546 4.8566 6.0149 9.2993 10.0577 8.788 8.0295 8.0749 5.2808 4.4342 4.2058 3.4409 7.102 7.9211 7.6083 10.9475 11.7059 9.5147 9.3476 3.7369 12.3112 12.2668 11.3911 11.026 10.9816 10.106 1.732 1.732 0.3291 7.1255 6.1211 5.324 6.0517 8.8576 3.4536 2.62 6.0816 1.62 10.6572 11.6572 12.1572 13.1572 10.6572 6.1948 4.9204 2.9111 0.8153 4.3881 4.4943 3.4096 3.5815 5.13 5.4528 5.6624 5.3612 3.3752 3.0012 2.4247 5.9852 7.1464 2.12 1.12 1.62 6.7272 7.8884 2.62 0.62 2.12 1.12 11.6572 12.1572 12.1572 11.6572 4.9673 4.8784 5.1234 6.2369 5.9919 4.3305 5.6703 5.8987 5.0521 3.8367 2.4353 2.7481 3.5672 5.4108 5.6558 7.6356 6.8563 0.2259 6.3115 7.1872 7.1428 7.4727 8.3484 8.304 3.24 0 0.81 11.3472 12.6322 12.6322 10.3472 11.9672 11.8472 3 8 8 8 8 8 8 3 13 26 26 27 31 32 33 35 17 27 31 32 33 34 34 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 883 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB900000000000000000000000000000162000000300000000000000058010000001F00100800000D1CE1980E32C883C00200A80325F25C028200002102000888817864C8097036C0959194600865B600C9C9875F88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(diethylamino)ethyl]-5-[(<I>Z</I>)-(5-fluoro-2-oxo-1<I>H</I>-indol-3-ylidene)methyl]-2,4-dimethyl-3<I>H</I>-pyrrole-3-carboxamide;2-hydroxybutanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-oxidanylbutanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-keto-indolin-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;malic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFZBJFWXHCSNPX-HBPAQXCTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.23332757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33FN4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCNC(=O)C1C(=C(N=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.C(C(C(=O)O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCNC(=O)C1C(=C(N=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C(C(C(=O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 169 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.23332757 38 2 0 2 1 1 0 0 2 -1