sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)

C141H171ClN13NaO15 — CID 157365732

About sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)

sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 157365732) has the molecular formula C141H171ClN13NaO15 and a molecular weight of 2346.44 g/mol. Its IUPAC name is sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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: sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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: 157365732
• Molecular Formula: C141H171ClN13NaO15
• Molecular Weight: 2346.44 g/mol
• Exact Mass: 2344.26
• IUPAC Name: sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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)O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)[O-])(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]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.[Na+]
• InChI: InChI=1S/3C25H30N2O3.C22H26ClN3O2.2C22H28N2O2.Na/c3*1-14(20-13-26-21-4-2-3-19(23(20)21)16-5-6-16)7-22(28)27-17-8-15-9-18(27)12-25(10-15,11-17)24(29)30;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;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;/h3*2-4,13-18,26H,5-12H2,1H3,(H,29,30);2-4,11-15,25H,5-10H2,1H3,(H2,24,28);2*3-5,12,14-17,23,26H,6-11H2,1-2H3;/q;;;;;;+1/p-1
• InChIKey: IPFJLTHTYCOSEG-UHFFFAOYSA-M
• XLogP: 21.73
• TPSA: 414.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.44
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 157365732) is sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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)O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)O)(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(C(=O)[O-])(C3)C2)c1c[nH]c2cccc(C3CC3)c12.CC(CC(=O)N1C2CC3CC1CC(C(N)=O)(C3)C2)c1c[nH]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.[Na+].

What is the InChIKey of sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 IPFJLTHTYCOSEG-UHFFFAOYSA-M. The full InChI is InChI=1S/3C25H30N2O3.C22H26ClN3O2.2C22H28N2O2.Na/c3*1-14(20-13-26-21-4-2-3-19(23(20)21)16-5-6-16)7-22(28)27-17-8-15-9-18(27)12-25(10-15,11-17)24(29)30;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;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;/h3*2-4,13-18,26H,5-12H2,1H3,(H,29,30);2-4,11-15,25H,5-10H2,1H3,(H2,24,28);2*3-5,12,14-17,23,26H,6-11H2,1-2H3;/q;;;;;;+1/p-1.

What are the key properties of sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);bis(1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)butan-1-one)?

sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 2346.44 g/mol, XLogP of 21.73, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxamide;2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylate;bis(2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid);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 157365732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).