2763156 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 1 1 1 1 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 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 16 18 4 6 11 9 10 34 5 19 20 7 21 22 12 13 23 8 10 9 14 15 24 25 26 27 28 29 30 31 32 33 16 35 17 36 17 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 39 40 2.866 8.0102 6.4103 7.6995 6.721 8.9887 6.4103 5.4641 5.4641 6.9939 7.3423 9.2993 9.6565 4.5981 4.5981 3.732 3.732 2 7.7201 8.3133 6.7004 6.1072 8.796 7.6139 7.8038 6.9282 6.8808 9.8886 9.4919 8.71 9.195 10.0706 10.118 6.6029 4.5981 4.5981 3.1951 1.69 1.4631 2.31 -0.3373 1.5747 -2.1421 0.6241 0.4179 1.7809 -0.5326 -0.8373 -1.8373 -1.3373 2.319 2.7314 1.0366 -0.3373 -2.3373 -0.8373 -1.8373 -0.8373 0.0045 0.5368 1.0376 0.5053 1.1916 -1.3373 2.733 2.7804 1.9049 2.5388 3.3207 2.924 0.6225 0.5751 1.4506 -2.7314 0.2827 -2.9573 -2.1473 -0.3004 -1.1473 -1.3743 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 8 9 14 15 16 9 10 8 10 9 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 257 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073200000000000000000000000000000016000000030000000000000005801F000001E00100000000C2CC19E063EC6F3C99400A0033467440082882031222008D9A03E6C980C26E2C4B19B84302864D011C8E807B0D0F20E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methyl-propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methyl-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(5-methoxy-1<I>H</I>-indol-3-yl)ethyl]-<I>N</I>-methylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methyl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22N2O/c1-11(2)17(3)8-7-12-10-16-15-6-5-13(18-4)9-14(12)15/h5-6,9-11,16H,7-8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HEDOODBJFVUQMS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.173213330 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H22N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N(C)CCC1=CNC2=C1C=C(C=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 2021.10.14 246.173213330 18 0 0 0 0 0 0 0 1 -1