10171 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 35 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 18 17 6 10 16 15 18 37 17 22 23 7 8 26 12 14 11 27 28 10 14 17 29 30 31 13 18 13 19 15 32 20 33 34 35 21 36 21 38 39 24 40 41 25 42 43 44 45 46 47 48 49 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 8 26 1 1 9 10 14 17 29 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 8.0081 2.0116 5.5437 6.5317 2.8718 5.5277 4.6616 6.3937 3.7436 4.6457 6.3937 4.6616 5.5277 3.7516 5.5437 6.4155 2.8757 7.0116 3.7516 4.6457 3.7436 2.0038 3.7359 2 3.732 6.267 7.0043 6.6057 3.7424 5.0466 4.2484 3.2183 6.7192 6.956 6.1117 3.2183 6.8177 4.6481 3.2055 1.3929 1.794 3.9502 4.346 2.62 1.9976 1.38 4.352 3.7296 3.112 -2.3697 0.8669 0.8667 -3.3235 2.3703 -0.1748 -0.6748 -0.6748 0.8736 1.3944 -1.6748 -1.6748 -2.1748 -0.168 -3.2164 1.3566 1.3703 -2.4532 -2.1817 -3.7441 -3.2233 2.8669 2.8736 3.8669 3.8736 0.2445 -0.7825 -0.0922 1.4936 1.8673 1.8704 -0.4842 0.8161 1.6604 1.8971 -1.8655 -3.8736 -4.3641 -3.5312 2.9722 2.2835 2.2918 2.9836 3.8693 4.4869 3.8645 3.876 4.4936 3.8712 8 8 5 5 8 8 8 8 8 8 8 8 4 4 6 9 11 11 12 12 13 15 19 20 15 18 26 17 13 18 13 19 15 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000001000000000000000000000000160000000306080000000000058C1F000001E00500000013D28C19E0432C0F3C99000A803257254008280202102240899213864B80820EAC0D191842008609600C8CA171080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>a</I><I>R</I>,9<I>R</I>)-5-bromo-<I>N</I>,<I>N</I>-diethyl-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,9R)-5-bromanyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VKRAXSZEDRWLAG-SJKOYZFVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.11027 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24BrN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C(=O)C1CN(C2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.11027 25 2 2 0 0 0 0 0 1 -1