134553 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 8 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 16 16 17 18 18 20 20 21 22 22 23 23 23 19 22 44 6 9 16 15 17 36 19 22 39 7 8 24 12 14 11 25 26 10 27 28 14 19 29 13 17 13 18 15 30 20 31 32 33 34 21 35 21 37 38 23 40 41 42 43 2 1 1 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 6 3 7 8 24 1 1 10 9 14 19 29 1 1 22 2 5 23 40 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 44 2.8718 2.8602 6.404 7.392 3.732 6.3879 5.5219 7.2539 5.5059 4.6038 7.2539 5.5219 6.3879 4.6119 6.404 7.2757 7.8718 4.6119 3.7359 5.5059 4.6038 2.8641 2 7.1273 7.8645 7.466 5.9069 5.1086 4.0687 4.0786 7.5795 7.8162 6.9719 8.4897 4.0786 7.678 5.5083 4.0657 4.2678 2.326 1.6879 1.4643 2.3121 2.3221 0.7163 3.7163 0.716 -3.4741 2.2196 -0.3255 -0.8255 -0.8255 1.2438 0.723 -1.8255 -1.8255 -2.3255 -0.3186 -3.367 1.206 -2.6038 -2.3323 1.2196 -3.8947 -3.3739 2.7163 2.213 0.0938 -0.9331 -0.2429 1.7167 1.7198 0.4099 -0.6348 0.6655 1.5098 1.7465 -2.5521 -2.0161 -4.0242 -4.5147 -3.6818 2.5317 3.0242 2.7487 1.9009 1.6772 4.0242 8 8 5 5 8 8 8 8 8 8 8 8 3 4 4 6 10 11 11 12 12 13 15 18 20 22 15 17 24 19 13 17 13 18 15 20 21 21 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000160000000306080000000000058C1F000001E00100800000D28E19E063EC0F3C99200A8033577540082802031022008D9A13864990830EAC0D191842008609600C8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R)-N-(1-hydroxyethyl)-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 2021.10.14 (6aR,9R)-N-(1-hydroxyethyl)-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 2021.10.14 (6<I>a</I><I>R</I>,9<I>R</I>)-<I>N</I>-(1-hydroxyethyl)-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 2021.10.14 (6aR,9R)-N-(1-hydroxyethyl)-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 2021.10.14 (6aR,9R)-N-(1-hydroxyethyl)-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 2021.10.14 (6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)/t10?,12-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYTJZJPVCDWOOI-WPJLSRQMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.16337692 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.16337692 23 3 2 1 0 0 0 0 1 -1