[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate

C17H13N3O5 — CID 8606097

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c21-16(19-11-5-7-12(8-6-11)20(23)24)10-25-17(22)14-9-18-15-4-2-1-3-13(14)15/h1-9,18H,10H2,(H,19,21)
InChIKeyBUZORWXXKUDGAL-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.87
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate (PubChem CID 8606097) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
PubChem CID8606097
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c21-16(19-11-5-7-12(8-6-11)20(23)24)10-25-17(22)14-9-18-15-4-2-1-3-13(14)15/h1-9,18H,10H2,(H,19,21)
InChIKeyBUZORWXXKUDGAL-UHFFFAOYSA-N
XLogP2.87
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
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-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate (CID 8606097) is [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate is O=C(COC(=O)c1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
The InChIKey is BUZORWXXKUDGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-16(19-11-5-7-12(8-6-11)20(23)24)10-25-17(22)14-9-18-15-4-2-1-3-13(14)15/h1-9,18H,10H2,(H,19,21).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 8606097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).