[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate

C17H12FN3O5 — CID 7466226

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2[nH]1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H12FN3O5/c18-12-6-5-11(21(24)25)8-14(12)20-16(22)9-26-17(23)15-7-10-3-1-2-4-13(10)19-15/h1-8,19H,9H2,(H,20,22)
InChIKeyTVHOYXXQJCUWRX-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.01
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 7466226) has the molecular formula C17H12FN3O5 and a molecular weight of 357.30 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID7466226
Molecular FormulaC17H12FN3O5
Molecular Weight357.30 g/mol
Exact Mass357.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2[nH]1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H12FN3O5/c18-12-6-5-11(21(24)25)8-14(12)20-16(22)9-26-17(23)15-7-10-3-1-2-4-13(10)19-15/h1-8,19H,9H2,(H,20,22)
InChIKeyTVHOYXXQJCUWRX-UHFFFAOYSA-N
XLogP3.01
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.01
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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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2583307
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2357065
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1H-indole-2-carboxylate
CID 7466205
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate (CID 7466226) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate is O=C(COC(=O)c1cc2ccccc2[nH]1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is TVHOYXXQJCUWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O5/c18-12-6-5-11(21(24)25)8-14(12)20-16(22)9-26-17(23)15-7-10-3-1-2-4-13(10)19-15/h1-8,19H,9H2,(H,20,22).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 357.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7466226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).