26903 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 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 3 4 5 13 14 38 8 9 19 10 11 20 6 21 22 7 23 24 12 13 25 26 27 28 29 30 31 32 33 34 35 36 14 15 37 16 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 1 1 1 1 1 1 2 1 2 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 7.2566 5.6103 5.9674 4.9889 4.6783 7.5673 7.9244 5.9209 4.6318 3.732 5.2619 3.732 2.866 2.866 2 2 7.064 6.2169 5.988 6.5812 4.9684 4.3751 8.1566 7.7599 6.978 7.463 8.3385 8.3859 6.5102 6.1135 5.3316 4.5039 4.0251 4.7596 5.8819 4.8709 2.866 2.866 1.4631 1.4631 1.3056 -2.4111 1.5118 2.0499 0.3551 0.1489 -0.8016 2.4623 0.7675 3.0004 1.8437 -1.1064 -1.6064 -2.1064 -0.6064 -2.6064 -1.1064 -2.1064 0.9225 2.1778 -0.2646 0.2677 0.7685 0.2362 2.2697 3.0517 2.655 0.3535 0.3061 1.1816 2.8078 3.5898 3.193 2.4504 1.7158 1.237 -1.6064 -3.0004 0.0136 -3.2264 -0.7964 -2.4164 8 8 8 8 8 8 8 8 8 8 2 2 7 7 12 12 14 15 16 17 13 14 12 13 14 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 2021.10.14 242 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B000000000000000000000000000000016000000030000000000000005801F000001C00100000000C28C11E043EC0F3C99000A0033467440082802031022008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-isopropyl-propan-2-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-propan-2-yl-2-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>-propan-2-ylpropan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-yl-propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(1H-indol-3-yl)ethyl-diisopropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRVAAGAZUWXRIP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 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 CC(C)N(CCC1=CNC2=CC=CC=C21)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N(CCC1=CNC2=CC=CC=C21)C(C)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 2021.10.14 244.193948774 18 0 0 0 0 0 0 0 1 -1