62023218 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 8 8 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 21 11 20 21 4 7 8 5 9 6 10 8 12 11 22 23 24 13 25 14 26 15 27 28 29 14 30 31 16 17 18 32 19 33 20 34 20 35 36 37 38 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 6.6353 7.2101 4.6783 3.732 3.732 4.6783 4.9889 5.2619 2.866 2.866 5.9674 4.9889 2 2 6.2781 7.2566 5.6103 7.5673 5.9209 6.8994 8.1886 4.3751 4.9684 5.8819 2.866 2.866 5.5783 5.1815 4.3996 1.4631 1.4631 7.6707 5.0036 8.1739 5.5069 8.0607 8.7953 8.3164 0.8901 -3.6563 1.3025 1.6073 2.6073 2.912 0.352 2.1073 1.1073 3.1073 0.1458 3.8625 1.6073 2.6073 -0.8047 -1.011 -1.549 -1.9615 -2.4996 -2.7058 -3.8625 0.2647 -0.2677 2.1073 0.4873 3.7273 3.6699 4.4518 4.0551 1.2973 2.9173 -0.5495 -1.4212 -2.0893 -2.961 -4.4692 -3.9904 -3.2558 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 9 10 13 15 15 16 17 18 19 4 8 5 9 6 10 8 13 14 14 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 362 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300000000000000000000000000000016000000030600000000000005801F400001E00000000000C0CC19E063EC6F30C1400A803B477440082882035222008D821BE6CD80C26F2C4B5BB84312864C011C8E98798CCC0CEA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2-(3-methyl-1-indolyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO2/c1-13-11-19(17-6-4-3-5-16(13)17)12-18(20)14-7-9-15(21-2)10-8-14/h3-11H,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFYHVKZAEULJSG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C2=CC=CC=C12)CC(=O)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C2=CC=CC=C12)CC(=O)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.125928785 21 0 0 0 0 0 0 0 1 -1