200628 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 22 22 23 23 24 14 5 8 20 14 15 16 19 21 45 7 9 25 8 10 14 26 10 11 27 28 12 29 30 31 13 22 13 21 19 17 32 33 18 34 35 18 36 37 38 39 23 40 41 42 43 24 44 24 46 47 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 2 7 9 25 1 1 6 8 10 14 26 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 2 5.5322 2.8602 6.5202 5.5161 3.732 4.6501 4.6341 6.3821 3.7401 4.6501 6.3821 5.5161 2.8641 3.667 2.049 3.3543 2.3543 5.5322 6.4039 7 3.7401 4.6341 3.732 6.2555 3.7308 5.0351 4.2368 6.9927 6.5942 3.2068 3.979 4.2324 1.4816 1.741 3.9602 3.2871 2.4167 1.7474 6.7077 6.9444 6.1001 7.6179 3.2068 6.8062 4.6365 3.1939 0.8482 0.848 2.3515 -3.3422 -0.1936 0.8549 -0.6936 1.3757 -0.6936 -0.1867 -1.6936 -1.6936 -2.1936 1.3516 2.9424 2.9362 3.8923 3.8884 -3.2351 1.3379 -2.4719 -2.2004 -3.7628 -3.242 0.2258 1.4749 1.8486 1.8517 -0.8012 -0.1109 -0.5029 2.4067 3.1968 3.1862 2.3981 4.0235 4.5086 4.5053 4.015 0.7974 1.6417 1.8784 -2.4202 -1.8842 -3.8923 -4.3828 -3.5499 8 8 5 5 8 8 8 8 8 8 8 8 4 4 5 6 11 11 12 12 13 19 22 23 19 21 25 14 13 22 13 21 19 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 553 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000162C00000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-yl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(1-pyrrolidinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6<I>a</I><I>R</I>,9<I>R</I>)-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H23N3O/c1-22-12-14(20(24)23-7-2-3-8-23)9-16-15-5-4-6-17-19(15)13(11-21-17)10-18(16)22/h4-6,9,11,14,18,21H,2-3,7-8,10,12H2,1H3/t14-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SETDYMMXQQXCRP-RDTXWAMCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.184112366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H23N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.184112366 24 2 2 0 0 0 0 0 1 -1