1239 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 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 22 19 58 20 21 23 9 18 43 14 20 50 26 30 63 10 11 14 31 12 13 15 12 32 33 13 34 35 38 39 36 37 16 17 40 41 42 44 45 46 47 48 49 19 51 52 21 53 22 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 19 2 18 21 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 2 10.5981 4 10.5981 8.866 4 12.4103 6 8 6.5 6.5 7.5 7.5 5 8.866 5 5 8.866 9.732 3.5 9.732 2.5 10.5981 11.4641 9.732 11.4641 12.4103 9.732 10.5981 12.9939 5.69 5.9174 6.6077 6.6077 5.9174 8.0826 7.3923 7.3923 8.0826 9.176 9.403 8.556 9.403 5.62 5 4.38 4.38 5 5.62 3.69 8.2554 8.654 10.269 9.1215 9.52 1.9174 2.6077 10.5981 9.1951 12.6029 9.1951 10.5981 12.6029 13.6139 4.313 1.081 4.313 -0.919 2.081 2.581 -3.7237 2.581 2.581 1.715 3.447 1.715 3.447 2.581 3.081 3.581 1.581 1.081 0.581 3.447 -0.419 3.447 -1.919 -2.419 -2.419 -3.419 -2.1143 -3.419 -3.919 -2.919 2.0441 1.5029 1.1044 4.0576 3.6591 3.6591 4.0576 1.1044 1.5029 2.5441 3.391 3.6179 2.391 3.581 4.201 3.581 1.581 0.961 1.581 2.0441 1.1887 0.4984 0.271 -0.3113 -1.0016 3.235 2.8364 1.701 -2.109 -1.5249 -3.729 -4.539 -4.313 -2.919 8 8 3 8 8 8 8 8 8 8 8 7 7 19 23 23 24 24 25 26 27 28 26 30 2 24 25 26 27 28 29 30 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07B300000100000000000000000000000016000000030600000000000005801F000001E00500800014D9CE19E063EC6F2C99600A8033577540082882031222008D9A03E6C982F36E2C4B19B863828E6D419DBE807B0D0E30E80000002000A00009000000400140000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-N-[1-[4-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-4-methyl-cyclohexyl]-1-methyl-ethyl]acetamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-N-[2-[4-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-4-methylcyclohexyl]propan-2-yl]acetamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-N-[2-[4-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-4-methylcyclohexyl]propan-2-yl]acetamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromanyl-N-[2-[4-[[3-(1H-indol-4-yloxy)-2-oxidanyl-propyl]amino]-4-methyl-cyclohexyl]propan-2-yl]ethanamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-bromo-N-[1-[4-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-4-methyl-cyclohexyl]-1-methyl-ethyl]acetamide InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C23H34BrN3O3/c1-22(2,27-21(29)13-24)16-7-10-23(3,11-8-16)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 1.0.4 InChI iupac.org 2012.02.08 KNGWXFIRAISQAP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 479.178354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C23H34BrN3O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 480.43836 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(CCC(CC1)C(C)(C)NC(=O)CBr)NCC(COC2=CC=CC3=C2C=CN3)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(CCC(CC1)C(C)(C)NC(=O)CBr)NCC(COC2=CC=CC3=C2C=CN3)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 86.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 479.178354 30 1 0 1 0 0 0 0 1 2