N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide

C34H37Cl2FN4O3 — CID 58967761

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967761) has the molecular formula C34H37Cl2FN4O3 and a molecular weight of 639.60 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
• PubChem CID: 58967761
• Molecular Formula: C34H37Cl2FN4O3
• Molecular Weight: 639.60 g/mol
• Exact Mass: 638.22
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
• SMILES: COc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
• InChI: InChI=1S/C34H37Cl2FN4O3/c1-43-32-5-2-4-28-29(34(42)38-19-23-6-13-30(35)31(36)18-23)22-41(33(28)32)15-3-14-39-20-26-10-9-25(39)21-40(26)16-17-44-27-11-7-24(37)8-12-27/h2,4-8,11-13,18,22,25-26H,3,9-10,14-17,19-21H2,1H3,(H,38,42)/t25-,26-/m1/s1
• InChIKey: NWALFEUJMWEUJX-CLJLJLNGSA-N
• XLogP: 6.64
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide (CID 58967761) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide?

The InChIKey is NWALFEUJMWEUJX-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H37Cl2FN4O3/c1-43-32-5-2-4-28-29(34(42)38-19-23-6-13-30(35)31(36)18-23)22-41(33(28)32)15-3-14-39-20-26-10-9-25(39)21-40(26)16-17-44-27-11-7-24(37)8-12-27/h2,4-8,11-13,18,22,25-26H,3,9-10,14-17,19-21H2,1H3,(H,38,42)/t25-,26-/m1/s1.

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide?

N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide has a molecular weight of 639.60 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).