[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

C16H11BrN2O3 — CID 24818313

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O3/c17-11-5-3-4-10(8-11)14(20)9-22-16(21)15-12-6-1-2-7-13(12)18-19-15/h1-8H,9H2,(H,18,19)
InChIKeyHFEGVWJANKMPAW-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.37
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 24818313) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID24818313
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O3/c17-11-5-3-4-10(8-11)14(20)9-22-16(21)15-12-6-1-2-7-13(12)18-19-15/h1-8H,9H2,(H,18,19)
InChIKeyHFEGVWJANKMPAW-UHFFFAOYSA-N
XLogP3.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 24818313) is [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is HFEGVWJANKMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-11-5-3-4-10(8-11)14(20)9-22-16(21)15-12-6-1-2-7-13(12)18-19-15/h1-8H,9H2,(H,18,19).
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 24818313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).