37825 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 17 8 7 7 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 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 19 5 30 6 8 9 6 12 6 7 11 8 13 14 10 22 23 12 24 25 15 16 26 27 17 28 18 29 19 31 20 32 18 33 34 21 21 35 36 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 5 2 6 7 11 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 7.692 3.9396 5.0274 6.3518 4.5274 5.3364 3.7183 4.0274 5.7123 6.7328 5.1151 7.0547 2.7029 3.3424 6.1097 4.7084 2 2.3219 6.6974 5.2962 6.2907 5.1824 5.9387 6.7513 7.3466 7.6029 7.4339 2.5182 3.5408 3.323 6.3618 4.0918 1.394 1.9088 5.044 6.6551 1.305 0.705 -1.6428 -0.4595 -0.104 -0.6918 -0.6918 -1.6428 -2.4276 -2.2189 0.705 -1.2282 -0.4595 -2.4276 0.6005 1.6186 -1.2282 -2.2189 1.4095 2.4276 2.323 -2.7494 -3.0048 -2.8386 -2.3067 -1.5179 -0.7377 0.1323 -3.015 0.6402 0.0341 1.6834 -1.097 -2.6812 2.994 2.8246 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 11 11 13 14 15 16 17 19 20 2 8 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B2000040000000000000000000000000160000000306080000000000058014000001E02000800000C4EC1982431C083000200A00226626404820001210700098800286E880A2622C1DB9184700866C001D8D80790C0E00E80000020000200000000004000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-chlorophenyl)-3,4-dihydro-2<I>H</I>-pyrimido[1,2-a]indol-10-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-chlorophenyl)-3,4-dihydro-2H-pyrimid[1,2-a]indol-10-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2-8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VKQDZNZTPGLGFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.0872908 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15ClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.0872908 21 1 0 1 0 0 0 0 1 -1