2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

C28H32F3N3O6 — CID 134481788

IUPAC2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCn1c2ccncc2c2ccc(-c3cnc(OCCOCCOCCOCCOCCO)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C28H32F3N3O6/c1-34-25-4-5-32-19-23(25)22-3-2-20(17-26(22)34)21-16-24(28(29,30)31)27(33-18-21)40-15-14-39-13-12-38-11-10-37-9-8-36-7-6-35/h2-5,16-19,35H,6-15H2,1H3
InChIKeyCTYPJMPIQCJHML-UHFFFAOYSA-N
MW563.57 g/mol
LogP4.24
Rot. Bonds16

About 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 134481788) has the molecular formula C28H32F3N3O6 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID134481788
Molecular FormulaC28H32F3N3O6
Molecular Weight563.57 g/mol
Exact Mass563.22
IUPAC Name2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCn1c2ccncc2c2ccc(-c3cnc(OCCOCCOCCOCCOCCO)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C28H32F3N3O6/c1-34-25-4-5-32-19-23(25)22-3-2-20(17-26(22)34)21-16-24(28(29,30)31)27(33-18-21)40-15-14-39-13-12-38-11-10-37-9-8-36-7-6-35/h2-5,16-19,35H,6-15H2,1H3
InChIKeyCTYPJMPIQCJHML-UHFFFAOYSA-N
XLogP4.24
TPSA97.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 134481788) is 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is Cn1c2ccncc2c2ccc(-c3cnc(OCCOCCOCCOCCOCCO)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is CTYPJMPIQCJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O6/c1-34-25-4-5-32-19-23(25)22-3-2-20(17-26(22)34)21-16-24(28(29,30)31)27(33-18-21)40-15-14-39-13-12-38-11-10-37-9-8-36-7-6-35/h2-5,16-19,35H,6-15H2,1H3.
What are the key properties of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 563.57 g/mol, XLogP of 4.24, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 134481788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).