21786580 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 43 44 45 46 47 48 49 8 7 7 6 6 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 19 20 20 21 18 49 4 5 6 16 17 45 8 10 22 9 11 23 7 24 25 12 26 27 14 28 29 15 30 31 32 33 34 35 36 37 13 16 17 18 38 39 40 41 42 43 44 19 20 21 46 21 47 48 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 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 4 2 8 10 22 3 1 5 2 9 11 23 3 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 43 44 45 46 47 48 49 2.866 6.2781 4.6783 7.2566 5.6103 5.9674 4.9889 7.5673 5.9209 7.9244 4.6318 4.6783 3.732 8.5458 5.2531 5.2619 3.732 2.866 2.866 2 2 7.064 6.2169 5.988 6.5812 4.9684 4.3751 7.5467 6.9534 6.4678 6.3035 7.463 8.3385 8.3859 4.5039 4.0251 4.7596 8.6736 9.1524 8.4179 5.7145 4.839 4.7916 5.8819 4.8709 2.866 1.4631 1.4631 2.3291 0.0215 0.9335 -2.7833 1.1397 1.6778 -0.0171 -0.2233 2.0902 2.6283 0.3954 1.4715 -1.1738 -1.4785 2.2964 3.3726 -1.9785 -2.4785 -0.9785 -2.9785 -1.4785 -2.4785 0.5504 1.8056 -0.6367 -0.1044 0.3964 -0.1359 2.7099 2.1776 2.3363 3.1162 -0.0187 -0.0661 0.8094 2.0782 1.3437 0.8649 1.6898 2.4243 2.9031 3.7866 3.834 2.9585 -1.9785 -3.3726 -3.5985 -1.1685 -2.7885 0.3315 8 8 3 3 8 8 8 8 8 8 8 8 3 3 4 5 12 12 13 13 17 18 19 20 16 17 10 11 13 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 300 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200000000000000000000000000000016000000030000000000000005801F000001E00100800000C2CC19E043EC6F3C99200A0033467440082802031222008D9A03E6C980826E2C2919384700866D019C8D807B0D0E30E80000002000A00000000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(disec-butylamino)ethyl]-1H-indol-4-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[di(butan-2-yl)amino]ethyl]-1H-indol-4-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[di(butan-2-yl)amino]ethyl]-1<I>H</I>-indol-4-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[di(butan-2-yl)amino]ethyl]-1H-indol-4-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[di(butan-2-yl)amino]ethyl]-1H-indol-4-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(disec-butylamino)ethyl]-1H-indol-4-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H28N2O/c1-5-13(3)20(14(4)6-2)11-10-15-12-19-16-8-7-9-17(21)18(15)16/h7-9,12-14,19,21H,5-6,10-11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SMKFHUHBZWMALV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.220163521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)N(CCC1=CNC2=C1C(=CC=C2)O)C(C)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)N(CCC1=CNC2=C1C(=CC=C2)O)C(C)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.220163521 21 2 0 2 0 0 0 0 1 -1