72191951 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 17 8 7 7 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 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 17 10 6 10 13 7 11 24 6 7 8 19 9 20 12 21 10 22 23 11 14 15 25 26 27 16 28 29 17 30 18 31 32 33 34 18 35 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 6 7 8 19 3 1 6 3 5 9 20 3 1 7 4 5 12 21 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 6.274 2 3.5836 6.2619 4.5298 4.5298 5.3958 3.5836 5.3958 3 6.2619 5.3958 3.2729 5.3798 7.1719 2.2944 6.2778 7.1799 4.4642 4.4642 5.9328 3.0462 3.8346 6.7988 4.7758 5.3958 6.0158 3.8868 3.2935 4.8393 7.7052 2.4223 1.6878 2.1666 7.718 2.7846 -0.7846 0.0201 -1.2846 -1.2846 -0.2846 -1.7846 -1.5894 0.2154 -0.7846 -0.2846 -2.7846 0.9706 1.2569 0.2222 1.1768 1.7846 1.2638 -1.9012 0.3319 -2.0946 -1.8986 -2.1563 -1.5946 -2.7846 -3.4046 -2.7846 1.058 1.5903 1.5607 -0.094 1.7835 1.3047 0.5702 1.5718 3 3 3 8 8 8 8 8 8 5 6 7 9 9 11 14 15 17 8 3 12 11 14 15 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07320000400000000000000000000000001600000003C4000000000000058B10000001E02100000000D2AC1982432C083C00000880225525000820000210700088881086688082032C1D391842008609600C8C8071C88C08E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloro-1-ethyl-4-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloro-1-ethyl-4-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinolin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloro-1-ethyl-4-methyl-3<I>a</I>,4,5,9<I>b</I>-tetrahydro-3<I>H</I>-pyrrolo[3,2-c]quinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloro-1-ethyl-4-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloranyl-1-ethyl-4-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-chloro-1-ethyl-4-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17ClN2O/c1-3-17-13(18)7-10-8(2)16-12-5-4-9(15)6-11(12)14(10)17/h4-6,8,10,14,16H,3,7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MCKDJZCOWQXUKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.1029409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2C(CC1=O)C(NC3=C2C=C(C=C3)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2C(CC1=O)C(NC3=C2C=C(C=C3)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.1029409 18 3 0 3 0 0 0 0 1 -1