[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate

C165H198Cl3F17N14O29S5 — CID 158796201

IUPAC[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate
SMILESCC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OS(C)(=O)=O)c12.Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1OS(=O)(=O)C(F)(F)F.Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1OS(C)(=O)=O
InChIInChI=1S/C24H28F4N2O4S.C24H28F4N2O2.C24H29F3N2O5S.C24H32N2O5S.C23H26ClF3N2O5S.C23H26ClF3N2O3.C23H29ClN2O5S/c1-13(6-19(31)30-14-7-22(2)8-15(30)10-23(3,9-14)12-22)16-11-29-18-5-4-17(25)21(20(16)18)34-35(32,33)24(26,27)28;1-13(16-11-29-18-5-4-17(25)21(20(16)18)32-24(26,27)28)6-19(31)30-14-7-22(2)8-15(30)10-23(3,9-14)12-22;1-13-4-5-18-20(21(13)34-35(32,33)24(25,26)27)17(11-28-18)14(2)6-19(30)29-15-7-22(3)8-16(29)10-23(31,9-15)12-22;1-14-5-6-19-21(22(14)31-32(4,29)30)18(12-25-19)15(2)7-20(27)26-16-8-23(3)9-17(26)11-24(28,10-16)13-23;1-12(5-18(30)29-13-6-21(2)7-14(29)9-22(31,8-13)11-21)15-10-28-17-4-3-16(24)20(19(15)17)34-35(32,33)23(25,26)27;1-12(15-10-28-17-4-3-16(24)20(19(15)17)32-23(25,26)27)5-18(30)29-13-6-21(2)7-14(29)9-22(31,8-13)11-21;1-13(16-11-25-18-5-4-17(24)21(20(16)18)31-32(3,29)30)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,11,13-15,29H,6-10,12H2,1-3H3;4-5,11,13-15,29H,6-10,12H2,1-3H3;4-5,11,14-16,28,31H,6-10,12H2,1-3H3;5-6,12,15-17,25,28H,7-11,13H2,1-4H3;3-4,10,12-14,28,31H,5-9,11H2,1-2H3;3-4,10,12-14,28,31H,5-9,11H2,1-2H3;4-5,11,13-15,25,28H,6-10,12H2,1-3H3
InChIKeyISWWTMYGVYKCJE-UHFFFAOYSA-N
MW3431.13 g/mol
LogP34.26
Rot. Bonds33

About [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate

[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate (PubChem CID 158796201) has the molecular formula C165H198Cl3F17N14O29S5 and a molecular weight of 3431.13 g/mol. Its IUPAC name is [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate
PubChem CID158796201
Molecular FormulaC165H198Cl3F17N14O29S5
Molecular Weight3431.13 g/mol
Exact Mass3427.18
IUPAC Name[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate
SMILESCC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OS(C)(=O)=O)c12.Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1OS(=O)(=O)C(F)(F)F.Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1OS(C)(=O)=O
InChIInChI=1S/C24H28F4N2O4S.C24H28F4N2O2.C24H29F3N2O5S.C24H32N2O5S.C23H26ClF3N2O5S.C23H26ClF3N2O3.C23H29ClN2O5S/c1-13(6-19(31)30-14-7-22(2)8-15(30)10-23(3,9-14)12-22)16-11-29-18-5-4-17(25)21(20(16)18)34-35(32,33)24(26,27)28;1-13(16-11-29-18-5-4-17(25)21(20(16)18)32-24(26,27)28)6-19(31)30-14-7-22(2)8-15(30)10-23(3,9-14)12-22;1-13-4-5-18-20(21(13)34-35(32,33)24(25,26)27)17(11-28-18)14(2)6-19(30)29-15-7-22(3)8-16(29)10-23(31,9-15)12-22;1-14-5-6-19-21(22(14)31-32(4,29)30)18(12-25-19)15(2)7-20(27)26-16-8-23(3)9-17(26)11-24(28,10-16)13-23;1-12(5-18(30)29-13-6-21(2)7-14(29)9-22(31,8-13)11-21)15-10-28-17-4-3-16(24)20(19(15)17)34-35(32,33)23(25,26)27;1-12(15-10-28-17-4-3-16(24)20(19(15)17)32-23(25,26)27)5-18(30)29-13-6-21(2)7-14(29)9-22(31,8-13)11-21;1-13(16-11-25-18-5-4-17(24)21(20(16)18)31-32(3,29)30)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,11,13-15,29H,6-10,12H2,1-3H3;4-5,11,13-15,29H,6-10,12H2,1-3H3;4-5,11,14-16,28,31H,6-10,12H2,1-3H3;5-6,12,15-17,25,28H,7-11,13H2,1-4H3;3-4,10,12-14,28,31H,5-9,11H2,1-2H3;3-4,10,12-14,28,31H,5-9,11H2,1-2H3;4-5,11,13-15,25,28H,6-10,12H2,1-3H3
InChIKeyISWWTMYGVYKCJE-UHFFFAOYSA-N
XLogP34.26
TPSA589.16 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms233
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003431.13
LogP ≤ 534.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate?
The IUPAC name of [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate (CID 158796201) is [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate is CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(F)c(OS(=O)(=O)C(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ccc(Cl)c(OS(C)(=O)=O)c12.Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1OS(=O)(=O)C(F)(F)F.Cc1ccc2[nH]cc(C(C)CC(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1OS(C)(=O)=O.
What is the InChIKey of [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate?
The InChIKey is ISWWTMYGVYKCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O4S.C24H28F4N2O2.C24H29F3N2O5S.C24H32N2O5S.C23H26ClF3N2O5S.C23H26ClF3N2O3.C23H29ClN2O5S/c1-13(6-19(31)30-14-7-22(2)8-15(30)10-23(3,9-14)12-22)16-11-29-18-5-4-17(25)21(20(16)18)34-35(32,33)24(26,27)28;1-13(16-11-29-18-5-4-17(25)21(20(16)18)32-24(26,27)28)6-19(31)30-14-7-22(2)8-15(30)10-23(3,9-14)12-22;1-13-4-5-18-20(21(13)34-35(32,33)24(25,26)27)17(11-28-18)14(2)6-19(30)29-15-7-22(3)8-16(29)10-23(31,9-15)12-22;1-14-5-6-19-21(22(14)31-32(4,29)30)18(12-25-19)15(2)7-20(27)26-16-8-23(3)9-17(26)11-24(28,10-16)13-23;1-12(5-18(30)29-13-6-21(2)7-14(29)9-22(31,8-13)11-21)15-10-28-17-4-3-16(24)20(19(15)17)34-35(32,33)23(25,26)27;1-12(15-10-28-17-4-3-16(24)20(19(15)17)32-23(25,26)27)5-18(30)29-13-6-21(2)7-14(29)9-22(31,8-13)11-21;1-13(16-11-25-18-5-4-17(24)21(20(16)18)31-32(3,29)30)6-19(27)26-14-7-22(2)8-15(26)10-23(28,9-14)12-22/h4-5,11,13-15,29H,6-10,12H2,1-3H3;4-5,11,13-15,29H,6-10,12H2,1-3H3;4-5,11,14-16,28,31H,6-10,12H2,1-3H3;5-6,12,15-17,25,28H,7-11,13H2,1-4H3;3-4,10,12-14,28,31H,5-9,11H2,1-2H3;3-4,10,12-14,28,31H,5-9,11H2,1-2H3;4-5,11,13-15,25,28H,6-10,12H2,1-3H3.
What are the key properties of [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate?
[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate has a molecular weight of 3431.13 g/mol, XLogP of 34.26, 33 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;[5-chloro-3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] trifluoromethanesulfonate;3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-fluoro-1H-indol-4-yl] trifluoromethanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] methanesulfonate;[3-[4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-5-methyl-1H-indol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158796201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).