47747 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 6 8 21 7 14 15 4 5 8 7 16 17 6 10 9 18 19 20 11 13 12 22 12 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 4.6783 6.2781 4.6783 4.9889 3.732 3.732 5.9674 5.2619 2.866 2.866 2 2 2.866 7.2566 5.6103 4.9684 4.3751 5.988 6.5812 5.8819 4.8709 2.866 1.4631 1.4631 2.246 2.866 3.486 7.3845 7.8633 7.1288 6.0717 5.1962 5.1488 -1.6329 2.0838 -0.0234 0.9271 -0.3281 -1.3282 1.1333 -0.8281 -1.8282 0.1719 -1.3282 -0.3281 -2.8282 2.2901 2.8282 1.5468 1.0145 0.5137 1.046 -0.8281 -2.2222 0.7919 -1.6382 -0.0181 -2.8282 -3.4482 -2.8282 1.6834 2.4179 2.8967 3.2422 3.2896 2.4141 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 9 10 11 6 8 5 8 6 10 9 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073000000000000000000000000000000016000000030000000000000005801F000001C00100000000C08C11E043EC0F3C99000A0033467440082802031002008D9A02844980820E2C09191842008608000C8C8071080C00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-2-(7-methyl-1<I>H</I>-indol-3-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-[2-(7-methyl-1H-indol-3-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12/h4-6,9,14H,7-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PQSFTUCFMWBITK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.146998583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=CC=C1)C(=CN2)CCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=CC=C1)C(=CN2)CCN(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 2021.10.14 202.146998583 15 0 0 0 0 0 0 0 1 -1