[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C17H16F3NO7 — CID 156828434

IUPAC[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C17H16F3NO7/c1-16(2,3)15(25)27-8-26-12(22)7-21-11-5-4-9(28-17(18,19)20)6-10(11)13(23)14(21)24/h4-6H,7-8H2,1-3H3
InChIKeyOARUZELUIWTTDU-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.20
Rot. Bonds5

About [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 156828434) has the molecular formula C17H16F3NO7 and a molecular weight of 403.31 g/mol. Its IUPAC name is [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID156828434
Molecular FormulaC17H16F3NO7
Molecular Weight403.31 g/mol
Exact Mass403.09
IUPAC Name[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C17H16F3NO7/c1-16(2,3)15(25)27-8-26-12(22)7-21-11-5-4-9(28-17(18,19)20)6-10(11)13(23)14(21)24/h4-6H,7-8H2,1-3H3
InChIKeyOARUZELUIWTTDU-UHFFFAOYSA-N
XLogP2.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 156828434) is [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is OARUZELUIWTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO7/c1-16(2,3)15(25)27-8-26-12(22)7-21-11-5-4-9(28-17(18,19)20)6-10(11)13(23)14(21)24/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 403.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 156828434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).