tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride

C15H10Cl4InN3O3 — CID 16683561

IUPACtris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride
SMILESCl.Clc1ccc(O[In](Oc2ccc(Cl)cn2)Oc2ccc(Cl)cn2)nc1
InChIInChI=1S/3C5H4ClNO.ClH.In/c3*6-4-1-2-5(8)7-3-4;;/h3*1-3H,(H,7,8);1H;/q;;;;+3/p-3
InChIKeyYFCMUPBQLWLGFC-UHFFFAOYSA-K
MW536.89 g/mol
LogP4.78
Rot. Bonds6

About tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride

tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride (PubChem CID 16683561) has the molecular formula C15H10Cl4InN3O3 and a molecular weight of 536.89 g/mol. Its IUPAC name is tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride.

Molecular Properties

Compound Nametris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride
PubChem CID16683561
Molecular FormulaC15H10Cl4InN3O3
Molecular Weight536.89 g/mol
Exact Mass534.85
IUPAC Nametris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride
SMILESCl.Clc1ccc(O[In](Oc2ccc(Cl)cn2)Oc2ccc(Cl)cn2)nc1
InChIInChI=1S/3C5H4ClNO.ClH.In/c3*6-4-1-2-5(8)7-3-4;;/h3*1-3H,(H,7,8);1H;/q;;;;+3/p-3
InChIKeyYFCMUPBQLWLGFC-UHFFFAOYSA-K
XLogP4.78
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride?
The IUPAC name of tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride (CID 16683561) is tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride.
What is the SMILES notation for tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride?
The canonical SMILES for tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride is Cl.Clc1ccc(O[In](Oc2ccc(Cl)cn2)Oc2ccc(Cl)cn2)nc1.
What is the InChIKey of tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride?
The InChIKey is YFCMUPBQLWLGFC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H4ClNO.ClH.In/c3*6-4-1-2-5(8)7-3-4;;/h3*1-3H,(H,7,8);1H;/q;;;;+3/p-3.
What are the key properties of tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride?
tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride has a molecular weight of 536.89 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(5-chloro-2-pyridinyl)oxy]indigane;hydrochloride is sourced from PubChem (CID 16683561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).