methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate

C24H28N2O6 — CID 177176292

IUPACmethyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate
SMILESCCn1ncc2cc(C(=O)OC)c(Oc3ccc(OCCOC4CCOCC4)cc3)cc21
InChIInChI=1S/C24H28N2O6/c1-3-26-22-15-23(21(24(27)28-2)14-17(22)16-25-26)32-20-6-4-18(5-7-20)30-12-13-31-19-8-10-29-11-9-19/h4-7,14-16,19H,3,8-13H2,1-2H3
InChIKeyZLSCKJWKKRROFO-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.21
Rot. Bonds9

About methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate

methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate (PubChem CID 177176292) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate
PubChem CID177176292
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate
SMILESCCn1ncc2cc(C(=O)OC)c(Oc3ccc(OCCOC4CCOCC4)cc3)cc21
InChIInChI=1S/C24H28N2O6/c1-3-26-22-15-23(21(24(27)28-2)14-17(22)16-25-26)32-20-6-4-18(5-7-20)30-12-13-31-19-8-10-29-11-9-19/h4-7,14-16,19H,3,8-13H2,1-2H3
InChIKeyZLSCKJWKKRROFO-UHFFFAOYSA-N
XLogP4.21
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate?
The IUPAC name of methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate (CID 177176292) is methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate is CCn1ncc2cc(C(=O)OC)c(Oc3ccc(OCCOC4CCOCC4)cc3)cc21.
What is the InChIKey of methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate?
The InChIKey is ZLSCKJWKKRROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-3-26-22-15-23(21(24(27)28-2)14-17(22)16-25-26)32-20-6-4-18(5-7-20)30-12-13-31-19-8-10-29-11-9-19/h4-7,14-16,19H,3,8-13H2,1-2H3.
What are the key properties of methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate?
methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]indazole-5-carboxylate is sourced from PubChem (CID 177176292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).