21180 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 16 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 10 11 11 12 13 14 14 14 15 15 15 16 16 16 12 16 8 9 22 7 14 15 5 6 9 7 17 18 8 10 19 20 11 21 12 23 13 24 13 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 1 2 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 6.4103 8.0102 6.4103 6.721 5.4641 7.6995 5.4641 6.9939 4.5981 4.5981 3.732 3.732 8.9887 7.3423 2 6.7004 6.1072 7.7201 8.3133 7.6139 6.6029 4.5981 4.5981 3.1951 9.1165 9.5953 8.8608 7.8038 6.9282 6.8808 1.69 1.4631 2.31 -0.1311 -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 -0.6311 1.2438 0.7115 0.2107 0.743 -1.1311 -2.5252 0.4889 -2.7511 -1.9411 1.3804 2.115 2.5938 2.9392 2.9866 2.1111 -0.0942 -0.9411 -1.168 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 220 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 1 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 00000371E073000040000000000000000000000000016000000030000000000000005801F000001C04100000000C08C15E04BEC1F3C99008A00334674400828020310A3008D9B83864980820E2E09191842008609000C8C8071080C00E80040080000200000008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-2-[5-(methylthio)-1H-indol-3-yl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-dimethyl-2-(5-methylsulfanyl-1<I>H</I>-indol-3-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-2-(5-methylsulfanyl-1H-indol-3-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-[5-(methylthio)-1H-indol-3-yl]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18N2S/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOGJZQGRTVMCPY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.11906976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC1=CNC2=C1C=C(C=C2)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCC1=CNC2=C1C=C(C=C2)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.11906976 16 0 0 0 0 0 0 0 1 -1