70043666 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 8 7 7 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 9 8 12 15 20 22 5 9 11 23 6 24 25 7 26 27 8 10 9 12 14 13 28 29 16 19 20 30 31 32 17 33 18 34 18 35 36 21 37 38 22 39 40 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 4 5 9 11 23 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 6.9436 8.3086 2.3127 5.6031 5.2812 5.9841 6.9996 7.3086 6.6236 7.8086 4.9368 8.6176 3.9579 7.8086 8.9935 9.633 10.014 10.3359 3.6452 3.2916 2.6663 2 4.9964 4.902 4.733 6.2238 5.4618 4.7068 5.4639 8.4286 7.8086 7.1886 8.7951 9.8178 10.4271 10.9419 4.0583 3.4855 2.4724 1.3931 -2.0699 -0.3378 -1.9969 -0.9138 0.0769 0.8455 0.6133 -0.3378 -1.1225 1.2011 -1.6595 0.6133 -1.4554 2.2011 -1.1225 0.8455 -0.9138 0.0769 -0.5055 -2.2011 -0.3014 -1.0471 -0.7861 0.5674 -0.2128 1.4174 1.1795 -2.2352 -1.986 2.2011 2.8211 2.2011 -1.7099 1.4374 -1.3761 0.2081 -0.0432 -2.79 0.2875 -0.9205 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 7 7 10 12 13 13 15 16 17 19 21 8 12 15 20 22 11 8 10 12 16 19 20 17 18 18 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 424 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C588000000000005801F800001E00000000000D0CC19E043EC0B30C1800A803B477440082802037022008D821B864D80820F2C095B1842108608000C8C9071889C09E80000000000000008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-methyl-3-(3-pyridylmethyl)-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-methyl-3-(3-pyridinylmethyl)-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-methyl-3-(pyridin-3-ylmethyl)-2,3-dihydro-1<I>H</I>-pyrido[1,2-a]indol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-methyl-3-(pyridin-3-ylmethyl)-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-methyl-3-(pyridin-3-ylmethyl)-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-methyl-3-(3-pyridylmethyl)-2,3-dihydro-1H-pyrid[1,2-a]indol-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O/c1-13-16-8-7-15(11-14-5-4-9-20-12-14)19(22)18(16)21-10-3-2-6-17(13)21/h2-6,9-10,12,15H,7-8,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FGVLHFXPULNDNN-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 2021.05.07 290.141913202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C=CC=CN2C3=C1CCC(C3=O)CC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C=CC=CN2C3=C1CCC(C3=O)CC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.141913202 22 1 0 1 0 0 0 0 1 -1