tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

C35H39Cl2F3N4O3 — CID 118541057

About tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate

tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (PubChem CID 118541057) has the molecular formula C35H39Cl2F3N4O3 and a molecular weight of 691.62 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
• PubChem CID: 118541057
• Molecular Formula: C35H39Cl2F3N4O3
• Molecular Weight: 691.62 g/mol
• Exact Mass: 690.24
• IUPAC Name: tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
• InChI: InChI=1S/C35H39Cl2F3N4O3/c1-34(2,3)47-33(45)41-14-5-15-44-23-28(25-9-11-26(12-10-25)46-35(38,39)40)27-20-24(8-13-32(27)44)21-42-16-18-43(19-17-42)22-29-30(36)6-4-7-31(29)37/h4,6-13,20,23H,5,14-19,21-22H2,1-3H3,(H,41,45)
• InChIKey: FIYHOGVTKMIIAC-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate (CID 118541057) is tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.

What is the InChIKey of tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

The InChIKey is FIYHOGVTKMIIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2F3N4O3/c1-34(2,3)47-33(45)41-14-5-15-44-23-28(25-9-11-26(12-10-25)46-35(38,39)40)27-20-24(8-13-32(27)44)21-42-16-18-43(19-17-42)22-29-30(36)6-4-7-31(29)37/h4,6-13,20,23H,5,14-19,21-22H2,1-3H3,(H,41,45).

What are the key properties of tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate?

tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate has a molecular weight of 691.62 g/mol, XLogP of 8.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 118541057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).