2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)

C143H167Cl4FN14O15S — CID 158647502

About 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)

2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one) (PubChem CID 158647502) has the molecular formula C143H167Cl4FN14O15S and a molecular weight of 2514.87 g/mol. Its IUPAC name is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one).

Molecular Properties

• Compound Name: 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)
• PubChem CID: 158647502
• Molecular Formula: C143H167Cl4FN14O15S
• Molecular Weight: 2514.87 g/mol
• Exact Mass: 2511.12
• IUPAC Name: 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)
• SMILES: CC(CC(=O)N1C2CC3CC1CC(C(=O)Nc1ccc(F)cc1)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Oc3ccc(Cl)cc3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12
• InChI: InChI=1S/C28H29ClFN3O2.C27H29ClN2O3.C22H26ClN3O2.C22H27ClN2O4S.2C22H28N2O2/c1-16(22-15-31-24-4-2-3-23(29)26(22)24)9-25(34)33-20-10-17-11-21(33)14-28(12-17,13-20)27(35)32-19-7-5-18(30)6-8-19;1-16(9-25(31)30-19-10-17-11-20(30)14-27(32,12-17)13-19)22-15-29-23-3-2-4-24(26(22)23)33-21-7-5-18(28)6-8-21;1-12(16-11-25-18-4-2-3-17(23)20(16)18)5-19(27)26-14-6-13-7-15(26)10-22(8-13,9-14)21(24)28;1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;2*1-13-4-3-5-19-21(13)18(12-23-19)14(2)6-20(25)24-16-7-15-8-17(24)11-22(26,9-15)10-16/h2-8,15-17,20-21,31H,9-14H2,1H3,(H,32,35);2-8,15-17,19-20,29,32H,9-14H2,1H3;2-4,11-15,25H,5-10H2,1H3,(H2,24,28);3-5,12-16,27H,6-11H2,1-2H3;2*3-5,12,14-17,23,26H,6-11H2,1-2H3
• InChIKey: IBDLNAVIEYYABS-UHFFFAOYSA-N
• XLogP: 27.47
• TPSA: 402.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2514.87
LogP ≤ 5	27.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)?

The IUPAC name of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one) (CID 158647502) is 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one).

What is the SMILES notation for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)?

The canonical SMILES for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one) is CC(CC(=O)N1C2CC3CC1CC(C(=O)Nc1ccc(F)cc1)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Oc3ccc(Cl)cc3)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1cn(S(C)(=O)=O)c2cccc(Cl)c12.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12.Cc1cccc2[nH]cc(C(C)CC(=O)N3C4CC5CC3CC(O)(C5)C4)c12.

What is the InChIKey of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)?

The InChIKey is IBDLNAVIEYYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2.C27H29ClN2O3.C22H26ClN3O2.C22H27ClN2O4S.2C22H28N2O2/c1-16(22-15-31-24-4-2-3-23(29)26(22)24)9-25(34)33-20-10-17-11-21(33)14-28(12-17,13-20)27(35)32-19-7-5-18(30)6-8-19;1-16(9-25(31)30-19-10-17-11-20(30)14-27(32,12-17)13-19)22-15-29-23-3-2-4-24(26(22)23)33-21-7-5-18(28)6-8-21;1-12(16-11-25-18-4-2-3-17(23)20(16)18)5-19(27)26-14-6-13-7-15(26)10-22(8-13,9-14)21(24)28;1-13(17-12-24(30(2,28)29)19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(27,9-14)10-15;2*1-13-4-3-5-19-21(13)18(12-23-19)14(2)6-20(25)24-16-7-15-8-17(24)11-22(26,9-15)10-16/h2-8,15-17,20-21,31H,9-14H2,1H3,(H,32,35);2-8,15-17,19-20,29,32H,9-14H2,1H3;2-4,11-15,25H,5-10H2,1H3,(H2,24,28);3-5,12-16,27H,6-11H2,1-2H3;2*3-5,12,14-17,23,26H,6-11H2,1-2H3.

What are the key properties of 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)?

2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one) has a molecular weight of 2514.87 g/mol, XLogP of 27.47, 24 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-N-(4-fluorophenyl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;3-(4-chloro-1-methylsulfonylindol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-[4-(4-chlorophenoxy)-1H-indol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one) is sourced from PubChem (CID 158647502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).