2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate

C18H18N2O3 — CID 2547949

IUPAC2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate
SMILESCc1cccc(C)c1OCCOC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H18N2O3/c1-12-6-5-7-13(2)17(12)22-10-11-23-18(21)16-14-8-3-4-9-15(14)19-20-16/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeySRDACUQHYJZXOI-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.42
Rot. Bonds5

About 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate

2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate (PubChem CID 2547949) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate
PubChem CID2547949
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate
SMILESCc1cccc(C)c1OCCOC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H18N2O3/c1-12-6-5-7-13(2)17(12)22-10-11-23-18(21)16-14-8-3-4-9-15(14)19-20-16/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeySRDACUQHYJZXOI-UHFFFAOYSA-N
XLogP3.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate (CID 2547949) is 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate is Cc1cccc(C)c1OCCOC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate?
The InChIKey is SRDACUQHYJZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12-6-5-7-13(2)17(12)22-10-11-23-18(21)16-14-8-3-4-9-15(14)19-20-16/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate?
2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 2547949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).