57397989 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 8 8 7 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 25 27 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 14 26 8 9 12 10 11 13 14 15 16 18 22 55 23 26 58 10 37 38 11 39 40 41 42 43 44 14 45 46 47 48 49 20 21 50 51 52 18 19 26 27 23 28 24 53 25 54 24 25 29 56 57 32 33 30 59 31 60 31 61 62 34 63 35 64 36 65 36 66 67 2 2 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 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 17 19 26 18 27 6 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 8.8564 6.2619 9.4778 11.4348 7.2101 5.9674 4.6783 9.7884 10.1456 10.7669 11.1241 8.4993 12.4133 8.1886 6.8994 6.5422 4.6783 4.9889 3.732 7.5673 5.9209 6.2781 3.732 7.2566 5.6103 5.2619 4.3211 2.866 2.866 2 2 4.6318 3.3426 3.9639 2.6747 2.9854 9.7679 9.1746 9.6192 10.3769 11.2933 10.5357 11.1447 11.7379 8.4787 7.8854 12.5411 13.02 12.2854 7.0037 6.1282 6.0808 8.1739 5.5069 6.3815 7.6707 5.0036 4.8709 2.866 2.866 1.4631 1.4631 5.2384 3.15 4.1565 2.0681 2.5713 1.7809 -3.4446 3.6819 4.0944 2.319 -1.4831 -4.2493 4.6324 2.9376 4.8386 3.1438 3.4757 4.3006 2.5252 1.3684 3.0633 -2.6399 -1.6893 -2.9446 0.6241 1.1622 -0.5326 -3.9446 -0.3264 0.2117 -3.4446 -0.945 -2.4446 -4.4446 -2.9446 -3.9446 0.0055 -1.1513 0.7498 -0.407 0.5436 5.2521 4.7198 2.61 2.3624 5.1663 5.4139 2.5242 3.0565 4.0954 3.563 3.6939 4.4284 4.9072 3.4773 3.5247 2.6492 0.752 1.6237 -1.9446 -0.7879 0.0838 -4.8386 -1.8246 -5.0646 -2.6346 -4.2546 0.1333 -1.7406 1.3391 -0.5348 1.005 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 19 19 20 21 22 22 23 27 27 28 29 30 32 33 34 35 20 21 23 28 24 25 24 25 29 32 33 30 31 31 34 35 36 36 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 807 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C60C1000000000058015000001E00100000000C08C1980432C083C000008802255250008200002102000888018864C8086032C095B1942008609600C8C9471C88808E00008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[[(Z)-(2-oxoindolin-3-ylidene)-phenyl-methyl]amino]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-2-(4-methyl-1-piperazinyl)-N-[4-[[(Z)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl]amino]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-2-(4-methylpiperazin-1-yl)-<I>N</I>-[4-[[(<I>Z</I>)-(2-oxo-1<I>H</I>-indol-3-ylidene)-phenylmethyl]amino]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[[(Z)-(2-oxo-1H-indol-3-ylidene)-phenylmethyl]amino]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[[(Z)-(2-oxidanylidene-1H-indol-3-ylidene)-phenyl-methyl]amino]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[(Z)-(2-ketoindolin-3-ylidene)-phenyl-methyl]amino]phenyl]-N-methyl-2-(4-methylpiperazino)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FCLPVPNWFDOVKL-DQSJHHFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.24777525 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H31N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=CC=CC=C4NC3=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N/C(=C\3/C4=CC=CC=C4NC3=O)/C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.24777525 36 0 0 0 1 1 0 0 1 -1