2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid

C16H9F3N2O6 — CID 154205121

IUPAC2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(C(=O)c2ccco2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c12
InChIInChI=1S/C16H9F3N2O6/c17-16(18,19)14-10(21(25)26)4-3-9-13(14)8(6-12(22)23)7-20(9)15(24)11-2-1-5-27-11/h1-5,7H,6H2,(H,22,23)
InChIKeyDECNRRJGXTVQAG-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.48
Rot. Bonds4

About 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid

2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 154205121) has the molecular formula C16H9F3N2O6 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID154205121
Molecular FormulaC16H9F3N2O6
Molecular Weight382.25 g/mol
Exact Mass382.04
IUPAC Name2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(C(=O)c2ccco2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c12
InChIInChI=1S/C16H9F3N2O6/c17-16(18,19)14-10(21(25)26)4-3-9-13(14)8(6-12(22)23)7-20(9)15(24)11-2-1-5-27-11/h1-5,7H,6H2,(H,22,23)
InChIKeyDECNRRJGXTVQAG-UHFFFAOYSA-N
XLogP3.48
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.48
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-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid (CID 154205121) is 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid is O=C(O)Cc1cn(C(=O)c2ccco2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c12.
What is the InChIKey of 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is DECNRRJGXTVQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O6/c17-16(18,19)14-10(21(25)26)4-3-9-13(14)8(6-12(22)23)7-20(9)15(24)11-2-1-5-27-11/h1-5,7H,6H2,(H,22,23).
What are the key properties of 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 382.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-carbonyl)-5-nitro-4-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 154205121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).