72201040 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 17 17 8 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 25 26 26 27 28 28 30 31 31 32 32 33 34 33 59 14 20 26 29 10 12 14 11 13 15 25 29 54 10 11 35 36 37 38 39 40 13 41 42 43 44 16 45 46 47 17 18 19 48 21 49 20 22 28 22 51 50 24 27 29 25 31 32 27 30 52 30 53 55 33 56 34 57 34 58 1 1 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 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 23 24 29 27 26 52 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2.9987 0 7.8576 6.3954 8.1266 6.8419 6.1194 6.543 7.8146 7.6935 7.1141 5.9011 5.5796 6.9447 5.5952 6.1347 6.2375 5.2219 5.4275 5.5303 4.4118 4.5146 6.543 5.5968 5.5968 6.1858 6.8537 4.786 7.1266 5.1911 4.7308 4.7308 3.8648 3.8648 8.3979 8.1493 7.8929 8.3102 7.642 6.9147 5.2844 5.826 5.1452 5.0516 6.1231 5.2701 5.0672 6.8035 5.1581 4.0124 3.8459 7.4604 4.1798 6.7356 4.8802 4.7308 4.7308 3.3278 1 2.62 6.3816 8.3527 5.0973 1.62 9.7557 11.8833 0.8153 11.2726 10.2799 11.9862 10.0947 11.0416 8.761 12.7349 8.1746 7.1799 8.5829 6.5935 5.5988 7.9966 7.0019 2.4247 2.12 1.12 4.1196 3.3752 4.931 1.62 4.0168 2.62 0.62 2.12 1.12 11.0624 11.7945 9.6928 10.3437 12.3112 12.5732 10.0309 9.4792 11.484 10.7165 13.0599 13.2629 12.4099 6.9268 9.1997 6.6383 8.2497 3.5031 5.061 0.2259 3.4804 3.24 0 0.81 6.3816 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 16 16 17 18 19 20 21 24 24 25 26 28 31 32 33 20 26 17 18 19 21 22 28 22 25 31 32 30 30 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 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 2 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 00000371E07B300006000000000000000000000000016240000030600000058000005801D000001E02100000000C0EC1982432C483C004408802A55250008208002527000888010E6EC80C6632C5F79B963928E4D611C8E9879CDFF2EE00004220000200000000844000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-2-furyl]methylene]indolin-2-one;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-5-chloro-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)-oxomethyl]phenyl]-2-furanyl]methylidene]-1H-indol-2-one;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1<I>H</I>-indol-2-one;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-2-furyl]methylene]oxindole;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24ClN3O3.ClH/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31;/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31);1H/b22-16+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYIMMVXTWBIEAG-YHLMHSEJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.1272971 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25Cl2N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)C=C4C5=C(C=CC(=C5)Cl)NC4=O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)/C=C/4\C5=C(C=CC(=C5)Cl)NC4=O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.1272971 34 0 0 0 1 1 0 0 2 -1