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

C143H178ClF9N12O19S2 — CID 160793324

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

3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one (PubChem CID 160793324) has the molecular formula C143H178ClF9N12O19S2 and a molecular weight of 2639.63 g/mol. Its IUPAC name is 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one
• PubChem CID: 160793324
• Molecular Formula: C143H178ClF9N12O19S2
• Molecular Weight: 2639.63 g/mol
• Exact Mass: 2637.23
• IUPAC Name: 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one
• SMILES: CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(Cl)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2cccc(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2cccc(OS(C)(=O)=O)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2cccc(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2cccc(OC3CC3)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2cccc(OS(C)(=O)=O)c12
• InChI: InChI=1S/C25H32N2O3.C24H28ClF3N2O2.C24H29F3N2O2.C24H32N2O4S.C23H27F3N2O3.C23H30N2O5S/c1-15(19-13-26-20-4-3-5-21(23(19)20)30-18-6-7-18)8-22(28)27-16-9-24(2)10-17(27)12-25(29,11-16)14-24;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;1-14(17-12-28-18-5-4-6-19(21(17)18)31-24(25,26)27)7-20(30)29-15-8-22(2)9-16(29)11-23(3,10-15)13-22;1-15(18-13-25-19-6-5-7-20(22(18)19)30-31(4,28)29)8-21(27)26-16-9-23(2)10-17(26)12-24(3,11-16)14-23;1-13(16-11-27-17-4-3-5-18(20(16)17)31-23(24,25)26)6-19(29)28-14-7-21(2)8-15(28)10-22(30,9-14)12-21;1-14(17-12-24-18-5-4-6-19(21(17)18)30-31(3,28)29)7-20(26)25-15-8-22(2)9-16(25)11-23(27,10-15)13-22/h3-5,13,15-18,26,29H,6-12,14H2,1-2H3;4-5,11,13-15,29H,6-10,12H2,1-3H3;4-6,12,14-16,28H,7-11,13H2,1-3H3;5-7,13,15-17,25H,8-12,14H2,1-4H3;3-5,11,13-15,27,30H,6-10,12H2,1-2H3;4-6,12,14-16,24,27H,7-11,13H2,1-3H3
• InChIKey: SCCNTZNRKNODAM-UHFFFAOYSA-N
• XLogP: 30.13
• TPSA: 400.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2639.63
LogP ≤ 5	30.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one?

The IUPAC name of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one (CID 160793324) is 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one.

What is the SMILES notation for 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one?

The canonical SMILES for 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one is CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2ccc(Cl)c(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2cccc(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(C)(C2)C3)c1c[nH]c2cccc(OS(C)(=O)=O)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2cccc(OC(F)(F)F)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2cccc(OC3CC3)c12.CC(CC(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2cccc(OS(C)(=O)=O)c12.

What is the InChIKey of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one?

The InChIKey is SCCNTZNRKNODAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.C24H28ClF3N2O2.C24H29F3N2O2.C24H32N2O4S.C23H27F3N2O3.C23H30N2O5S/c1-15(19-13-26-20-4-3-5-21(23(19)20)30-18-6-7-18)8-22(28)27-16-9-24(2)10-17(27)12-25(29,11-16)14-24;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;1-14(17-12-28-18-5-4-6-19(21(17)18)31-24(25,26)27)7-20(30)29-15-8-22(2)9-16(29)11-23(3,10-15)13-22;1-15(18-13-25-19-6-5-7-20(22(18)19)30-31(4,28)29)8-21(27)26-16-9-23(2)10-17(26)12-24(3,11-16)14-23;1-13(16-11-27-17-4-3-5-18(20(16)17)31-23(24,25)26)6-19(29)28-14-7-21(2)8-15(28)10-22(30,9-14)12-21;1-14(17-12-24-18-5-4-6-19(21(17)18)30-31(3,28)29)7-20(26)25-15-8-22(2)9-16(25)11-23(27,10-15)13-22/h3-5,13,15-18,26,29H,6-12,14H2,1-2H3;4-5,11,13-15,29H,6-10,12H2,1-3H3;4-6,12,14-16,28H,7-11,13H2,1-3H3;5-7,13,15-17,25H,8-12,14H2,1-4H3;3-5,11,13-15,27,30H,6-10,12H2,1-2H3;4-6,12,14-16,24,27H,7-11,13H2,1-3H3.

What are the key properties of 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one?

3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one has a molecular weight of 2639.63 g/mol, XLogP of 30.13, 27 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;[3-[4-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indol-4-yl] methanesulfonate;1-(5,7-dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one;[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;1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[4-(trifluoromethoxy)-1H-indol-3-yl]butan-1-one is sourced from PubChem (CID 160793324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).