12017578 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 8 7 7 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 10 16 8 9 22 7 14 15 5 6 9 7 17 18 8 10 19 20 11 21 12 13 23 13 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 2.866 4.6783 6.2781 4.6783 4.9889 3.732 5.9674 3.732 5.2619 2.866 2.866 2 2 7.2566 5.6103 2 4.9684 4.3751 5.988 6.5812 5.8819 4.8709 2.866 1.4631 1.4631 7.3845 7.8633 7.1288 6.0717 5.1962 5.1488 2.31 1.4631 1.69 0.8689 -1.9358 1.7809 -0.3264 0.6241 -0.6311 0.8304 -1.6311 -1.1311 -0.1311 -2.1311 -0.6311 -1.6311 1.9871 2.5252 1.3689 1.2438 0.7115 0.2107 0.743 -1.1311 -2.5252 -2.7511 -0.3211 -1.9411 1.3804 2.115 2.5938 2.9392 2.9866 2.1111 1.9058 1.6789 0.8319 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 8 10 11 12 8 9 6 9 8 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073200000000000000000000000000000016000000030000000000000005801F000001E00100000000C0CC19E063EC6F3C99400A0033467440082882031222008D9A03E6C980C26E2C4B19B84302866D019C8E807B0D0E30E80000002000A00000000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-1<I>H</I>-indol-3-yl)-<I>N</I>,<I>N</I>-dimethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxy-1H-indol-3-yl)ethyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18N2O/c1-15(2)8-7-10-9-14-11-5-4-6-12(16-3)13(10)11/h4-6,9,14H,7-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFYHBTWTJDAYGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.141913202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC1=CNC2=C1C(=CC=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC1=CNC2=C1C(=CC=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.141913202 16 0 0 0 0 0 0 0 1 -1