[2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H10N2O5S — CID 2472581

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H10N2O5S/c18-12(10-7-16-11-4-2-1-3-9(10)11)8-22-15(19)13-5-6-14(23-13)17(20)21/h1-7,16H,8H2
InChIKeyFDHJASVIEYCSCZ-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.18
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2472581) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2472581
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C15H10N2O5S/c18-12(10-7-16-11-4-2-1-3-9(10)11)8-22-15(19)13-5-6-14(23-13)17(20)21/h1-7,16H,8H2
InChIKeyFDHJASVIEYCSCZ-UHFFFAOYSA-N
XLogP3.18
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2472581) is [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is FDHJASVIEYCSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-12(10-7-16-11-4-2-1-3-9(10)11)8-22-15(19)13-5-6-14(23-13)17(20)21/h1-7,16H,8H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2472581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).