3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine

C37H41Cl2F3N6O — CID 145323634

About 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine

3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine (PubChem CID 145323634) has the molecular formula C37H41Cl2F3N6O and a molecular weight of 713.68 g/mol. Its IUPAC name is 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
• PubChem CID: 145323634
• Molecular Formula: C37H41Cl2F3N6O
• Molecular Weight: 713.68 g/mol
• Exact Mass: 712.27
• IUPAC Name: 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
• SMILES: C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CNCCN1
• InChI: InChI=1S/C37H41Cl2F3N6O/c1-24(35-18-43-13-14-45-35)44-12-3-15-46-22-31(26-7-9-29(10-8-26)49-37(40,41)42)30-16-25(6-11-36(30)46)19-47-20-28-17-27(47)21-48(28)23-32-33(38)4-2-5-34(32)39/h2,4-11,16,22,27-28,35,43-45H,1,3,12-15,17-21,23H2
• InChIKey: WSMJOWJCSRYJOE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 56.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

The IUPAC name of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine (CID 145323634) is 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine.

What is the SMILES notation for 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

The canonical SMILES for 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CNCCN1.

What is the InChIKey of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

The InChIKey is WSMJOWJCSRYJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2F3N6O/c1-24(35-18-43-13-14-45-35)44-12-3-15-46-22-31(26-7-9-29(10-8-26)49-37(40,41)42)30-16-25(6-11-36(30)46)19-47-20-28-17-27(47)21-48(28)23-32-33(38)4-2-5-34(32)39/h2,4-11,16,22,27-28,35,43-45H,1,3,12-15,17-21,23H2.

What are the key properties of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine has a molecular weight of 713.68 g/mol, XLogP of 7.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine is sourced from PubChem (CID 145323634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).