199478 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 8 9 9 10 10 11 11 12 13 14 15 15 15 16 18 18 19 19 20 21 21 21 22 22 22 17 5 9 15 14 16 35 17 21 22 6 7 23 11 13 10 24 25 9 13 17 26 27 28 12 16 12 18 14 29 19 30 31 32 33 20 34 20 36 37 38 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 1 1 8 9 13 17 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 2.0077 5.5399 6.5279 2.868 5.5238 4.6578 6.3898 3.7398 4.6418 6.3898 4.6578 5.5238 3.7478 5.5399 6.4116 7.0078 2.8718 3.7478 4.6418 3.7398 2 3.732 6.2632 7.0004 6.6019 3.7386 5.0428 4.2445 3.2145 6.7154 6.9521 6.1078 7.6256 3.2145 6.8139 4.6442 3.2016 2.3079 1.4619 1.6921 4.0441 4.2678 3.42 1.3669 1.3667 -2.8235 2.8702 0.3252 -0.1748 -0.1748 1.3736 1.8944 -1.1748 -1.1748 -1.6748 0.332 -2.7164 1.8566 -1.9532 1.8703 -1.6817 -3.2441 -2.7233 3.3669 3.3736 0.7445 -0.2825 0.4078 1.9936 2.3673 2.3704 0.0158 1.3161 2.1604 2.3971 -1.9015 -1.3655 -3.3736 -3.8641 -3.0312 3.905 3.6748 2.8288 2.8378 3.6857 3.9093 8 8 5 5 8 8 8 8 8 8 8 8 3 3 5 8 10 10 11 11 12 14 18 19 14 16 23 17 12 16 12 18 14 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 501 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 00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609200C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N,7-trimethyl-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 2021.10.14 (6aR,9R)-N,N,7-trimethyl-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 2021.10.14 (6<I>a</I><I>R</I>,9<I>R</I>)-<I>N</I>,<I>N</I>,7-trimethyl-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 2021.10.14 (6aR,9R)-N,N,7-trimethyl-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 2021.10.14 (6aR,9R)-N,N,7-trimethyl-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 2021.10.14 (6aR,9R)-N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21N3O/c1-20(2)18(22)12-7-14-13-5-4-6-15-17(13)11(9-19-15)8-16(14)21(3)10-12/h4-7,9,12,16,19H,8,10H2,1-3H3/t12-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWHSERNVTGTIJE-MLGOLLRUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.168462302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N(C)C 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)N(C)C 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 2021.10.14 295.168462302 22 2 2 0 0 0 0 0 1 -1