24839550 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 7 7 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 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 4 9 10 7 8 28 4 5 19 20 21 22 6 8 7 11 12 23 15 24 25 16 26 27 13 29 14 30 14 31 32 17 33 18 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 6.2781 4.6783 4.9889 5.9674 4.6783 3.732 3.732 5.2619 7.2566 5.6103 2.866 2.866 2 2 7.5673 5.9209 8.5458 5.2531 4.9684 4.3751 5.988 6.5812 5.8819 7.2772 7.8704 5.0633 5.2277 4.8709 2.866 2.866 1.4631 1.4631 7.1532 6.5276 8.9598 8.7384 5.4457 4.6464 0.9335 -2.7833 -0.2233 -0.0171 -1.1738 -1.4785 -2.4785 -1.9785 1.1397 1.6778 -0.9785 -2.9785 -1.4785 -2.4785 2.0902 2.6283 2.2964 3.3726 0.3964 -0.1359 -0.6367 -0.1044 -1.9785 0.52 1.0523 1.9698 1.1899 -3.3726 -0.3585 -3.5985 -1.1685 -2.7885 2.5517 2.7561 1.835 2.8857 3.9619 3.2447 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 7 11 12 13 7 8 6 8 7 11 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B000000000000000000000000000000016000000030000000000000005801F000001C00100000000C08C11E043CC0F3C99000A0033467440082802031022008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-allyl-N-[2-(1H-indol-3-yl)ethyl]prop-2-en-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-prop-2-enyl-2-propen-1-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-<I>N</I>-prop-2-enylprop-2-en-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-prop-2-enyl-prop-2-en-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diallyl-[2-(1H-indol-3-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h3-8,13,17H,1-2,9-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LQEATNFJCMVKAC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.162648646 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN(CCC1=CNC2=CC=CC=C21)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN(CCC1=CNC2=CC=CC=C21)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.162648646 18 0 0 0 0 0 0 0 1 -1