62025245 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 19 19 20 21 21 21 11 18 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 20 34 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 5.2531 4.6783 3.732 3.732 4.6783 4.9889 5.2619 2.866 2.866 5.9674 4.9889 2 2 6.2781 5.6103 7.2566 5.9209 7.5673 6.8994 5.5637 4.3751 4.9684 5.8819 2.866 2.866 5.5783 5.1815 4.3996 1.4631 1.4631 5.0036 7.6707 8.1739 7.092 4.9744 5.7564 6.1531 1.056 -3.0779 1.4685 1.7732 2.7732 3.0779 0.5179 2.2732 1.2732 3.2732 0.3117 4.0284 1.7732 2.7732 -0.6388 -1.3831 -0.845 -2.3336 -1.7955 -2.5398 -4.0284 0.4306 -0.1017 2.2732 0.6532 3.8932 3.8358 4.6178 4.2211 1.4632 3.0832 -1.2552 -0.3836 -1.9234 -3.1292 -4.2211 -4.6178 -3.8358 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 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300000000000000000000000000000016000000030600000000000005801F400001E00000000000C0CC19E063EC6F30C1400A803B477440082882035222008D821BE6CD80C26F2C4B5BB84312864C011C8E9879AD8F28E80000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(3-methyl-1-indolyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-2-(3-methylindol-1-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO2/c1-13-11-19(17-9-4-3-8-16(13)17)12-18(20)14-6-5-7-15(10-14)21-2/h3-11H,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYXQSKBJDBUSDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C2=CC=CC=C12)CC(=O)C3=CC(=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C2=CC=CC=C12)CC(=O)C3=CC(=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.125928785 21 0 0 0 0 0 0 0 1 -1