1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione

C18H18F3NO8 — CID 166714411

IUPAC1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCOC1OC1OC(C)OC1OC1C(C)N1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H18F3NO8/c1-7(13-15(28-13)26-8(2)27-17-16(25-3)29-17)22-11-5-4-9(30-18(19,20)21)6-10(11)12(23)14(22)24/h4-8,13,15-17H,1-3H3
InChIKeyBPGQNZPBBREUPE-UHFFFAOYSA-N
MW433.34 g/mol
LogP1.94
Rot. Bonds8

About 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 166714411) has the molecular formula C18H18F3NO8 and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID166714411
Molecular FormulaC18H18F3NO8
Molecular Weight433.34 g/mol
Exact Mass433.10
IUPAC Name1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESCOC1OC1OC(C)OC1OC1C(C)N1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H18F3NO8/c1-7(13-15(28-13)26-8(2)27-17-16(25-3)29-17)22-11-5-4-9(30-18(19,20)21)6-10(11)12(23)14(22)24/h4-8,13,15-17H,1-3H3
InChIKeyBPGQNZPBBREUPE-UHFFFAOYSA-N
XLogP1.94
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate
CID 129218566
1-[2-hydroxy-2-(1-hydroxyethoxymethoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 156828436
1-[2-[[hydroxy(methoxy)methoxy]methoxy]-2-methoxyethyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 156828507
[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 156828434
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 44602489
1-[tert-butyl(dimethyl)silyl]-5-methoxyindole-2,3-dione
CID 616370
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
5-methoxy-1-trimethylsilylindole-2,3-dione
CID 553605
1-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 68850884
1-(2-ethylsulfonylethyl)-5-methoxyindole-2,3-dione
CID 61355618
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 166714411) is 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione is COC1OC1OC(C)OC1OC1C(C)N1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is BPGQNZPBBREUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO8/c1-7(13-15(28-13)26-8(2)27-17-16(25-3)29-17)22-11-5-4-9(30-18(19,20)21)6-10(11)12(23)14(22)24/h4-8,13,15-17H,1-3H3.
What are the key properties of 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 433.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[1-(3-methoxyoxiran-2-yl)oxyethoxy]oxiran-2-yl]ethyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 166714411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).