[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C18H14N2O5 — CID 24981820

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H14N2O5/c21-17(14-10-19-15-7-3-2-6-13(14)15)11-25-18(22)9-12-5-1-4-8-16(12)20(23)24/h1-8,10,19H,9,11H2
InChIKeyPOGXTOBDTZVUSR-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.04
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 24981820) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID24981820
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H14N2O5/c21-17(14-10-19-15-7-3-2-6-13(14)15)11-25-18(22)9-12-5-1-4-8-16(12)20(23)24/h1-8,10,19H,9,11H2
InChIKeyPOGXTOBDTZVUSR-UHFFFAOYSA-N
XLogP3.04
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 24981820) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is POGXTOBDTZVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-17(14-10-19-15-7-3-2-6-13(14)15)11-25-18(22)9-12-5-1-4-8-16(12)20(23)24/h1-8,10,19H,9,11H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 338.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 24981820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).