acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate

C16H18N2O5 — CID 151215829

IUPACacetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
SMILESCC(=O)OC(=O)c1cccc2c1cnn2CC(=O)OC(C)(C)C
InChIInChI=1S/C16H18N2O5/c1-10(19)22-15(21)11-6-5-7-13-12(11)8-17-18(13)9-14(20)23-16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyNLFWLUHUVCGIKV-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.08
Rot. Bonds3

About acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate

acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate (PubChem CID 151215829) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate.

Molecular Properties

Compound Nameacetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
PubChem CID151215829
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameacetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate
SMILESCC(=O)OC(=O)c1cccc2c1cnn2CC(=O)OC(C)(C)C
InChIInChI=1S/C16H18N2O5/c1-10(19)22-15(21)11-6-5-7-13-12(11)8-17-18(13)9-14(20)23-16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyNLFWLUHUVCGIKV-UHFFFAOYSA-N
XLogP2.08
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
The IUPAC name of acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate (CID 151215829) is acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate.
What is the SMILES notation for acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
The canonical SMILES for acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate is CC(=O)OC(=O)c1cccc2c1cnn2CC(=O)OC(C)(C)C.
What is the InChIKey of acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
The InChIKey is NLFWLUHUVCGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10(19)22-15(21)11-6-5-7-13-12(11)8-17-18(13)9-14(20)23-16(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate?
acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-4-carboxylate is sourced from PubChem (CID 151215829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).