57525831 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 35 9 9 9 8 8 8 8 7 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 2 3 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 24 25 25 26 23 23 23 15 20 13 18 23 14 10 11 13 12 16 15 27 28 14 17 14 29 30 19 31 18 32 19 33 21 22 24 34 25 35 26 36 26 37 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 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 12.7902 2 2.366 3.366 8.8762 8.86 3.732 7.587 7.2764 6.3301 7.587 6.3301 7.86 7.2764 8.5655 5.4641 5.4641 4.5981 4.5981 9.8547 10.1653 10.5225 2.866 11.1439 11.501 11.8117 6.9732 7.5664 9.1793 8.5861 5.4641 5.4641 4.0611 9.7513 10.3299 11.3365 11.9151 -2.477 1.2598 2.6259 0.8938 -1.6521 1.2598 2.2598 3.0151 0.4551 0.7598 -0.4954 1.7598 1.2598 2.0646 -0.7016 0.2598 2.2598 1.7598 0.7598 -1.8584 -2.8089 -1.1141 1.7598 -3.0151 -1.3203 -2.2708 -0.5828 -1.1151 -0.6143 -0.082 -0.3602 2.8798 0.4498 -3.2704 -0.5247 -3.6044 -0.8588 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 16 17 18 20 20 21 22 24 25 12 16 17 19 18 19 21 22 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3980001000000000000000000000000160000000306000000000000058014000001F0040000001AC0CE1981630C6830004008802A55250008208002522040888018E6CE80E263AC4B5BB8739A8E4C611D8EBD7BEDCB2CE005001000002000000A0020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indoline-2,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-bromanylphenoxy)ethyl]-5-(trifluoromethyloxy)indole-2,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)isatin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11BrF3NO4/c18-10-1-3-11(4-2-10)25-8-7-22-14-6-5-12(26-17(19,20)21)9-13(14)15(23)16(22)24/h1-6,9H,7-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JFCLPYRSLISEHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.98235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11BrF3NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.98235 26 0 0 0 0 0 0 0 1 -1