1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione

C15H16F3NO8 — CID 156828507

IUPAC1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCOC(O)OCOC(CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21)OC
InChIInChI=1S/C15H16F3NO8/c1-23-11(25-7-26-14(22)24-2)6-19-10-4-3-8(27-15(16,17)18)5-9(10)12(20)13(19)21/h3-5,11,14,22H,6-7H2,1-2H3
InChIKeyCXBXHIZPOSYNLQ-UHFFFAOYSA-N
MW395.29 g/mol
LogP1.00
Rot. Bonds9

About 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 156828507) has the molecular formula C15H16F3NO8 and a molecular weight of 395.29 g/mol. Its IUPAC name is 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID156828507
Molecular FormulaC15H16F3NO8
Molecular Weight395.29 g/mol
Exact Mass395.08
IUPAC Name1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCOC(O)OCOC(CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21)OC
InChIInChI=1S/C15H16F3NO8/c1-23-11(25-7-26-14(22)24-2)6-19-10-4-3-8(27-15(16,17)18)5-9(10)12(20)13(19)21/h3-5,11,14,22H,6-7H2,1-2H3
InChIKeyCXBXHIZPOSYNLQ-UHFFFAOYSA-N
XLogP1.00
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 156828507) is 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione is COC(O)OCOC(CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21)OC.
What is the InChIKey of 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is CXBXHIZPOSYNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO8/c1-23-11(25-7-26-14(22)24-2)6-19-10-4-3-8(27-15(16,17)18)5-9(10)12(20)13(19)21/h3-5,11,14,22H,6-7H2,1-2H3.
What are the key properties of 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 395.29 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 156828507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).