7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid

C16H10F3N3O5 — CID 141488777

IUPAC7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3cccc(OC(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)27-9-3-1-2-8(6-9)20-11-4-5-13(22(25)26)14-10(11)7-12(21-14)15(23)24/h1-7,20-21H,(H,23,24)
InChIKeyQJAGTGYBLMFJSV-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.42
Rot. Bonds5

About 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid

7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid (PubChem CID 141488777) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
PubChem CID141488777
Molecular FormulaC16H10F3N3O5
Molecular Weight381.27 g/mol
Exact Mass381.06
IUPAC Name7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Nc3cccc(OC(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)27-9-3-1-2-8(6-9)20-11-4-5-13(22(25)26)14-10(11)7-12(21-14)15(23)24/h1-7,20-21H,(H,23,24)
InChIKeyQJAGTGYBLMFJSV-UHFFFAOYSA-N
XLogP4.42
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.42
H-Bond Donors ≤ 53
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 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid (CID 141488777) is 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Nc3cccc(OC(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid?
The InChIKey is QJAGTGYBLMFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c17-16(18,19)27-9-3-1-2-8(6-9)20-11-4-5-13(22(25)26)14-10(11)7-12(21-14)15(23)24/h1-7,20-21H,(H,23,24).
What are the key properties of 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid?
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid has a molecular weight of 381.27 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141488777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).