1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

C32H35ClF3N3O2 — CID 129193533

IUPAC1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CC3CCN(CCOc4ccc(Cl)cc4)CN3)cccc21
InChIInChI=1S/C32H35ClF3N3O2/c1-2-3-16-39-21-29(23-7-11-28(12-8-23)41-32(34,35)36)31-24(5-4-6-30(31)39)20-26-15-17-38(22-37-26)18-19-40-27-13-9-25(33)10-14-27/h4-14,21,26,37H,2-3,15-20,22H2,1H3
InChIKeyTZGYESURLFBVTI-UHFFFAOYSA-N
MW586.10 g/mol
LogP7.90
Rot. Bonds11

About 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193533) has the molecular formula C32H35ClF3N3O2 and a molecular weight of 586.10 g/mol. Its IUPAC name is 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193533
Molecular FormulaC32H35ClF3N3O2
Molecular Weight586.10 g/mol
Exact Mass585.24
IUPAC Name1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CC3CCN(CCOc4ccc(Cl)cc4)CN3)cccc21
InChIInChI=1S/C32H35ClF3N3O2/c1-2-3-16-39-21-29(23-7-11-28(12-8-23)41-32(34,35)36)31-24(5-4-6-30(31)39)20-26-15-17-38(22-37-26)18-19-40-27-13-9-25(33)10-14-27/h4-14,21,26,37H,2-3,15-20,22H2,1H3
InChIKeyTZGYESURLFBVTI-UHFFFAOYSA-N
XLogP7.90
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193533) is 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CC3CCN(CCOc4ccc(Cl)cc4)CN3)cccc21.
What is the InChIKey of 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is TZGYESURLFBVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O2/c1-2-3-16-39-21-29(23-7-11-28(12-8-23)41-32(34,35)36)31-24(5-4-6-30(31)39)20-26-15-17-38(22-37-26)18-19-40-27-13-9-25(33)10-14-27/h4-14,21,26,37H,2-3,15-20,22H2,1H3.
What are the key properties of 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 586.10 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[1-[2-(4-chlorophenoxy)ethyl]-1,3-diazinan-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).