44457783 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 50 51 52 8 7 7 7 6 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 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 14 14 15 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 16 5 8 14 15 17 37 16 22 23 6 7 26 11 12 10 27 28 9 29 30 12 16 31 13 17 13 18 32 15 19 33 34 20 35 21 36 38 39 40 21 41 42 24 43 44 25 45 46 47 48 49 50 51 52 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 26 1 1 9 8 12 16 31 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 50 51 52 2.0116 5.5437 6.5317 2.8718 5.5277 4.6616 6.3937 4.6457 3.7436 6.3937 4.6616 3.7516 5.5277 6.4155 5.5437 2.8757 7.0116 3.7516 6.427 4.6457 3.7436 2.0038 3.7359 2 3.732 6.267 7.0043 6.6057 5.0466 4.2484 3.7424 3.2183 6.6208 7.0272 7.6294 3.2183 6.8177 7.047 6.4342 5.8071 4.6481 3.2055 1.3929 1.794 3.9502 4.346 2.62 1.9976 1.38 4.352 3.7296 3.112 0.8669 0.8667 -3.3235 2.3703 -0.1748 -0.6748 -0.6748 1.3944 0.8736 -1.6748 -1.6748 -0.168 -2.1748 1.3566 -3.2164 1.3703 -2.4532 -2.1817 2.3566 -3.7441 -3.2233 2.8669 2.8736 3.8669 3.8736 0.2445 -0.7825 -0.0922 1.8673 1.8704 1.4936 -0.4842 0.7716 1.4572 -2.4015 -1.8655 -3.8736 2.3494 2.9765 2.3637 -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 3 3 5 9 10 10 11 11 13 15 18 20 15 17 26 16 13 17 13 18 15 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 541 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N,N,7-triethyl-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-triethyl-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-triethyl-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-triethyl-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-triethyl-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-triethyl-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/C21H27N3O/c1-4-23(5-2)21(25)15-10-17-16-8-7-9-18-20(16)14(12-22-18)11-19(17)24(6-3)13-15/h7-10,12,15,19,22H,4-6,11,13H2,1-3H3/t15-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYNOUXJLOHVSMQ-DNVCBOLYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.215412493 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H27N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC 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 2021.10.14 337.215412493 25 2 2 0 0 0 0 0 1 -1