4827 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 35 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 21 20 58 19 22 23 10 18 49 9 19 50 26 30 63 10 11 12 31 13 14 15 16 17 13 32 33 14 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 20 51 52 21 22 53 54 55 56 57 24 25 26 27 28 59 29 30 60 29 61 62 64 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 20 2 18 22 53 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 3.12 8.3162 4.12 8.3162 6.5841 2.62 10.1284 4.852 3.12 5.7181 3.986 4.852 3.12 3.986 2.12 6.2181 5.2181 6.5841 3.12 7.4501 2.62 7.4501 8.3162 9.1822 7.4501 9.1822 10.1284 7.4501 8.3162 10.712 4.852 3.5875 4.3846 5.4626 5.0641 2.5094 2.908 4.3846 3.5875 2.12 1.5 2.12 6.755 6.5281 5.6811 4.6811 4.9081 5.755 7.121 2 5.9735 6.372 7.4501 2.145 2.145 6.8396 7.2381 8.3162 6.9132 10.321 6.9132 8.3162 10.321 11.332 5.9291 -0.535 4.197 -2.535 0.465 3.331 -5.3398 1.465 2.465 0.965 0.965 2.465 1.465 2.965 2.465 1.831 0.099 -0.535 4.197 -1.035 5.063 -2.035 -3.535 -4.035 -4.035 -5.035 -3.7303 -5.035 -5.535 -4.535 0.845 0.49 0.49 2.3573 3.0476 1.5726 0.8824 3.4399 3.4399 3.085 2.465 1.845 1.521 2.3679 2.141 0.409 -0.438 -0.211 0.775 3.331 -0.4274 -1.1176 -0.415 5.4616 4.6645 -1.9274 -2.6176 0.085 -3.725 -3.141 -5.345 -6.155 -5.9291 -4.535 8 8 3 8 8 8 8 8 8 8 8 7 7 20 23 23 24 24 25 26 27 28 26 30 2 24 25 26 27 28 29 30 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B300000100000000000000000000000016000000030600000000000005801F000001E00500800014D9CE19E063EC6F2C99600A8033577540082882031222008D9A03E6C982F36E2C4B19B863828E6D419DBE807B0D0E30E80000002000A00009000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-1-methyl-ethyl]-1-methyl-cyclohexyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-<I>N</I>-[4-[2-[[2-hydroxy-3-(1<I>H</I>-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromanyl-N-[4-[2-[[3-(1H-indol-4-yloxy)-2-oxidanyl-propyl]amino]propan-2-yl]-1-methyl-cyclohexyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-1-methyl-ethyl]-1-methyl-cyclohexyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XSAGAZCYTLNCEN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.17835 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H34BrN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.17835 30 1 0 1 0 0 0 0 1 -1