16194533 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 35 35 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 21 21 22 23 24 22 23 14 20 7 10 14 15 18 37 8 11 25 9 26 27 10 12 13 28 29 30 15 31 16 32 17 16 33 34 35 36 19 38 20 21 22 23 39 24 24 40 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 7 5 8 11 25 3 1 18 6 38 19 21 20 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 2 3.732 9.5172 3.732 9.8744 6.3301 10.458 9.8744 8.9282 8.9282 11.458 8.0622 8.0622 10.1851 7.1962 7.1962 11.1636 5.4641 4.5981 3.732 4.5981 2.866 3.732 2.866 10.7397 10.4118 9.6234 11.458 12.078 11.458 8.0622 8.0622 6.6592 11.0357 11.7703 11.2914 6.3301 5.4641 5.135 2.3291 -0.0002 2.9998 -2.9998 -1.0002 -1.305 0.4998 -0.5002 0.3045 -0.0002 -1.0002 -0.5002 0.4998 -1.5002 -2.2555 -0.0002 -1.0002 -2.4617 -0.0002 0.4998 -0.0002 1.4998 0.4998 1.9998 1.4998 -1.0525 0.6137 0.8714 -1.1202 -0.5002 0.1198 1.1198 -2.1202 -1.3102 -3.0684 -2.5896 -1.855 1.1198 -0.6202 1.8098 1.8098 3 8 8 8 8 8 8 7 9 9 10 12 13 15 11 10 12 13 15 16 16 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 653 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000001800000000000000000000000160000000304000000000000058010000001E00500000018C2CC1980432C083C000008802A55650008200002102000888810864E8282022C09191842008609600C8C9C71080800E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[(1-acetyl-2-methyl-indolin-5-yl)amino]methylene]-2,4-dibromo-cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]-2,4-dibromo-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>E</I>)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]-2,4-dibromocyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]-2,4-dibromocyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-2,4-bis(bromanyl)-6-[[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[(1-acetyl-2-methyl-indolin-5-yl)amino]methylene]-2,4-dibromo-cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16Br2N2O2/c1-10-5-12-7-15(3-4-17(12)22(10)11(2)23)21-9-13-6-14(19)8-16(20)18(13)24/h3-4,6-10,21H,5H2,1-2H3/b13-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OWRRMXMXMHCOEO-UKTHLTGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.95580 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16Br2N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)NC=C3C=C(C=C(C3=O)Br)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)N/C=C/3\C=C(C=C(C3=O)Br)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.95785 24 1 0 1 1 1 0 0 1 -1