54698972 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 17 8 8 7 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 2 3 3 4 4 4 5 5 5 5 6 7 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 11 12 16 35 6 8 12 6 7 9 10 11 8 13 14 25 26 27 28 29 30 16 15 17 31 18 32 16 19 18 33 34 20 21 22 36 23 37 24 38 24 39 40 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 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 6.6498 5.3923 8.0321 5.0274 4.5274 5.3364 3.7183 4.0274 3.9396 5.1151 6.3518 5.7123 2.7029 3.3424 6.7328 7.0547 2 2.3219 7.3991 8.378 7.0864 9.0443 7.7527 8.7316 4.4412 3.5752 3.438 5.6167 5.4796 4.6136 2.5182 3.5408 1.394 1.9088 8.2214 8.5719 6.4795 9.6512 7.5588 9.1447 2.4726 -1.3974 0.961 0.3347 1.8736 1.2858 1.2858 0.3347 2.6826 2.6826 1.518 -0.45 1.518 -0.45 -0.2413 0.7494 0.7494 -0.2413 -0.987 -0.7829 -1.9369 -1.5286 -2.6826 -2.4784 3.047 3.1842 2.3182 2.3182 3.1842 3.047 2.1099 -1.0374 0.8806 -0.7036 1.5514 -0.194 -2.0634 -1.402 -3.2715 -2.9408 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 7 8 11 12 13 14 15 17 19 19 20 21 22 23 6 12 11 8 13 14 16 15 17 18 16 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 628 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 00000371E07A3000040000000000000000000000000160000000306080000000000058014000001E02000800000E0E81980032C0830002008802255250008200002122000888010065C8082432C09591843008608400C8D9071888C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-8-hydroxy-10,10-dimethyl-7-phenyl-pyrido[1,2-a]indol-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-8-hydroxy-10,10-dimethyl-7-phenyl-6-pyrido[1,2-a]indolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-8-hydroxy-10,10-dimethyl-7-phenylpyrido[1,2-a]indol-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-8-hydroxy-10,10-dimethyl-7-phenylpyrido[1,2-a]indol-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloranyl-10,10-dimethyl-8-oxidanyl-7-phenyl-pyrido[1,2-a]indol-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-8-hydroxy-10,10-dimethyl-7-phenyl-pyrid[1,2-a]indol-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16ClNO2/c1-20(2)13-10-6-7-11-14(13)22-18(20)16(21)17(23)15(19(22)24)12-8-4-3-5-9-12/h3-11,23H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WEHZBMUFEKCORL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.0869564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=CC=CC=C2N3C1=C(C(=C(C3=O)C4=CC=CC=C4)O)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=CC=CC=C2N3C1=C(C(=C(C3=O)C4=CC=CC=C4)O)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.0869564 24 0 0 0 0 0 0 0 1 -1