442072 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 8 7 7 7 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 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 18 5 8 15 14 16 33 18 36 37 6 7 21 11 13 10 22 23 9 24 25 13 18 26 12 16 12 17 14 27 19 28 29 30 31 20 32 20 34 35 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 5 2 6 7 21 1 1 9 8 13 18 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 2 5.5322 6.5202 2.8602 5.5161 4.6501 6.3821 4.6341 3.732 6.3821 4.6501 5.5161 3.7401 5.5322 6.4039 7 3.7401 2.8641 4.6341 3.732 6.2555 6.9927 6.5942 5.0351 4.2368 3.7308 3.2068 6.7077 6.9444 6.1001 7.6179 3.2068 6.8062 4.6365 3.1939 2.3221 3.396 1.4626 1.4623 -2.7279 2.9659 0.4208 -0.0792 -0.0792 1.99 1.4692 -1.0792 -1.0792 -1.5792 0.4276 -2.6207 1.9522 -1.8576 -1.586 1.9659 -3.1485 -2.6276 0.8401 -0.1869 0.5034 2.463 2.466 2.0892 0.1114 1.4118 2.256 2.4927 -1.8058 -1.2699 -3.278 -3.7685 -2.9356 3.2738 3.278 8 8 5 5 8 8 8 8 8 8 8 8 3 3 5 9 10 10 11 11 12 14 17 19 14 16 21 18 12 16 12 17 14 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 461 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 2 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 00000371E07B2000000000000000000000000000000160000000306080000000000058C1F000001E00100000000D28C19E043EC0F3C99000A8033577540082802031022008D9A13864980820EAC0D191842008609000C8C8071080C00E80000040001200001000048000240000000000000000 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]quinoline-9-carboxamide 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]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>)-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)-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)-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)-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/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GENAHGKEFJLNJB-QMTHXVAHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.137162174 20 2 2 0 0 0 0 0 1 -1