[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate

C17H17N3O3 — CID 2084400

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1C
InChIInChI=1S/C17H17N3O3/c1-10-8-13(11(2)20(10)3)15(21)9-23-17(22)16-12-6-4-5-7-14(12)18-19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyYHVQQQWCCMOXII-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.56
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate (PubChem CID 2084400) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate
PubChem CID2084400
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1C
InChIInChI=1S/C17H17N3O3/c1-10-8-13(11(2)20(10)3)15(21)9-23-17(22)16-12-6-4-5-7-14(12)18-19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyYHVQQQWCCMOXII-UHFFFAOYSA-N
XLogP2.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate (CID 2084400) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate is Cc1cc(C(=O)COC(=O)c2n[nH]c3ccccc23)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate?
The InChIKey is YHVQQQWCCMOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-8-13(11(2)20(10)3)15(21)9-23-17(22)16-12-6-4-5-7-14(12)18-19-16/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2084400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).