57397140 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 17 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 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 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 23 23 24 24 25 26 25 11 22 8 16 36 11 13 43 21 22 51 8 9 27 28 11 29 14 15 30 12 13 31 32 17 18 33 34 35 37 38 39 40 41 42 19 44 45 46 47 48 49 50 20 22 21 23 24 25 52 26 53 26 54 1 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 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 8 4 7 11 29 1 1 16 4 44 19 20 22 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 2 8.4333 7.1279 6.8335 8.7905 5.5443 6.4763 7.1441 6.787 10.4368 8.1226 11.4153 9.769 6.1191 7.7654 5.855 12.0832 11.726 5.5443 4.5981 4.5981 6.1279 3.732 3.732 2.866 2.866 5.9294 6.0937 6.5374 6.9796 9.9105 10.6681 12.022 10.2953 9.5377 7.2475 6.5806 5.705 5.6576 7.8933 8.3721 7.6376 8.5979 5.4409 11.6217 12.4972 12.5446 12.3153 11.9186 11.1367 5.7369 3.732 3.732 2.3291 -0.9785 2.0902 -1.9785 -0.0171 0.3954 -2.7833 1.6778 0.9335 2.6283 -0.1427 1.1397 0.0635 0.6016 3.3726 2.8345 -0.2233 -0.6808 1.014 -1.1738 -1.4785 -2.4785 -1.9785 -0.9785 -2.9785 -1.4785 -2.4785 1.9698 1.1899 0.8056 3.2176 -0.4703 -0.718 0.1914 0.9292 1.1768 -0.4785 3.7866 3.834 2.9585 2.2278 2.9624 3.4412 -0.1939 0.2382 -1.0949 -1.1422 -0.2667 0.8214 1.6034 1.2066 -3.3726 -0.3585 -3.5985 -2.7885 5 1 8 8 8 8 8 8 8 16 20 20 21 23 24 25 4 19 21 23 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000040000000000000000000000000160000000300000000000000058010000001E02100000000D2AC1982432C082C000008802255650008200002107000888818866C8086032C197B1942008609600C8C8C71C88808E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(5-chloro-2-oxo-indolin-3-ylidene)methylamino]-N-isopentyl-4-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methylamino]-4-methyl-N-(3-methylbutyl)pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[(5-chloro-2-oxo-1<I>H</I>-indol-3-ylidene)methylamino]-4-methyl-<I>N</I>-(3-methylbutyl)pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(5-chloro-2-oxo-1H-indol-3-ylidene)methylamino]-4-methyl-N-(3-methylbutyl)pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(5-chloranyl-2-oxidanylidene-1H-indol-3-ylidene)methylamino]-4-methyl-N-(3-methylbutyl)pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(5-chloro-2-keto-indolin-3-ylidene)methylamino]-N-isoamyl-4-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28ClN3O2/c1-12(2)7-8-22-20(26)18(9-13(3)4)23-11-16-15-10-14(21)5-6-17(15)24-19(16)25/h5-6,10-13,18,23H,7-9H2,1-4H3,(H,22,26)(H,24,25)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSQPVKASPQTVCH-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.1870048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCNC(=O)C(CC(C)C)NC=C1C2=C(C=CC(=C2)Cl)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C2=C(C=CC(=C2)Cl)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.1870048 26 1 1 0 1 0 1 0 1 -1