3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C32H34ClF3N4O — CID 129201219

About 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129201219) has the molecular formula C32H34ClF3N4O and a molecular weight of 583.10 g/mol. Its IUPAC name is 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 129201219
• Molecular Formula: C32H34ClF3N4O
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.24
• IUPAC Name: 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC3CN4Cc3ccccc3Cl)ccc21
• InChI: InChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-24(30)18-40-20-25-9-10-26(40)19-39(25)17-22-6-13-31-28(16-22)29(21-38(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2
• InChIKey: VTAKRERLRNAOLX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 46.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129201219) is 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The canonical SMILES for 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CCC3CN4Cc3ccccc3Cl)ccc21.

What is the InChIKey of 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The InChIKey is VTAKRERLRNAOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-24(30)18-40-20-25-9-10-26(40)19-39(25)17-22-6-13-31-28(16-22)29(21-38(31)15-3-14-37)23-7-11-27(12-8-23)41-32(34,35)36/h1-2,4-8,11-13,16,21,25-26H,3,9-10,14-15,17-20,37H2.

What are the key properties of 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 583.10 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).