101704 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 8 7 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 15 15 16 17 17 19 19 20 21 21 21 22 22 22 18 5 8 15 14 16 35 18 21 38 6 7 23 11 13 10 24 25 9 26 27 13 18 28 12 16 12 17 14 29 19 30 31 32 33 20 34 20 36 37 22 39 40 41 42 43 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 1 2 1 1 1 1 1 1 1 1 1 1 5 2 6 7 23 3 1 9 8 13 18 28 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 2.0116 5.5437 6.5317 2.8718 5.5277 4.6616 6.3937 4.6457 3.7436 6.3937 4.6616 5.5277 3.7516 5.5437 6.4155 7.0116 3.7516 2.8757 4.6457 3.7436 2.0038 2 6.067 7.0043 6.6057 5.0466 4.2484 3.7424 3.2183 6.7192 6.956 6.1117 7.6294 3.2183 6.8177 4.6481 3.2055 3.4075 1.3929 1.794 2.62 1.9976 1.38 0.8703 0.87 -3.3202 2.3736 -0.1715 -0.6715 -0.6715 1.3978 0.8769 -1.6715 -1.6715 -2.1715 -0.1647 -3.213 1.36 -2.4499 -2.1784 1.3736 -3.7408 -3.22 2.8702 3.8702 0.1344 -0.7792 -0.0889 1.8706 1.8737 1.4969 -0.4808 0.8195 1.6637 1.9004 -2.3981 -1.8622 -3.8702 -4.3608 -3.5279 2.6857 2.9756 2.2868 3.8726 4.4902 3.8679 8 8 3 3 8 8 8 8 8 8 8 8 3 3 5 9 10 10 11 11 12 14 17 19 14 16 7 18 12 16 12 17 14 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 489 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 2 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 00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-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 N-ethyl-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 <I>N</I>-ethyl-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 N-ethyl-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 N-ethyl-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 N-ethyl-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/C18H21N3O/c1-3-19-18(22)12-7-14-13-5-4-6-15-17(13)11(9-20-15)8-16(14)21(2)10-12/h4-7,9,12,16,20H,3,8,10H2,1-2H3,(H,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEBWTGYUIBTVNR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.168462302 22 2 0 2 0 0 0 0 1 -1