6091 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 41 42 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 3 5 6 11 12 32 4 19 20 7 21 22 8 23 24 9 25 26 10 12 13 27 28 14 29 30 11 15 16 31 33 34 35 36 37 38 17 39 18 40 18 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 41 42 6.2781 4.6783 5.9674 4.9889 7.2566 5.6103 4.6783 7.5673 5.9209 3.732 3.732 5.2619 8.5458 5.2531 2.866 2.866 2 2 5.988 6.5812 4.9684 4.3751 7.2772 7.8704 5.0633 5.2277 7.5467 6.9534 6.4678 6.3035 5.8819 4.8709 8.6736 9.1524 8.4179 5.7145 4.839 4.7916 2.866 2.866 1.4631 1.4631 0.9335 -2.7833 -0.0171 -0.2233 1.1397 1.6778 -1.1738 2.0902 2.6283 -1.4785 -2.4785 -1.9785 2.2964 3.3726 -0.9785 -2.9785 -1.4785 -2.4785 -0.6367 -0.1044 0.3964 -0.1359 0.52 1.0523 1.9698 1.1899 2.7099 2.1776 2.3363 3.1162 -1.9785 -3.3726 1.6898 2.4243 2.9031 3.7866 3.834 2.9585 -0.3585 -3.5985 -1.1685 -2.7885 8 8 8 8 8 8 8 8 8 8 2 2 7 7 10 10 11 15 16 17 11 12 10 12 11 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 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 00000371E07B000000000000000000000000000000016000000030000000000000005801F000001C00100000000C08C11E043EC0F3C99000A0033467440082802031022008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-propyl-propan-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-propyl-1-propanamine 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>-propylpropan-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-propylpropan-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-propyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)ethyl-dipropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOOQTIHIKDDPRW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.193948774 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(CCC)CCC1=CNC2=CC=CC=C21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(CCC)CCC1=CNC2=CC=CC=C21 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 2021.10.14 244.193948774 18 0 0 0 0 0 0 0 1 11