ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate

C20H16F3NO5 — CID 142412816

IUPACethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C20H16F3NO5/c1-2-28-17(25)9-10-24-16-11-13(5-8-15(16)18(26)19(24)27)12-3-6-14(7-4-12)29-20(21,22)23/h3-8,11H,2,9-10H2,1H3
InChIKeyFKSZSSMXGPVSES-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.73
Rot. Bonds6

About ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate

ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate (PubChem CID 142412816) has the molecular formula C20H16F3NO5 and a molecular weight of 407.34 g/mol. Its IUPAC name is ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
PubChem CID142412816
Molecular FormulaC20H16F3NO5
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Nameethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C20H16F3NO5/c1-2-28-17(25)9-10-24-16-11-13(5-8-15(16)18(26)19(24)27)12-3-6-14(7-4-12)29-20(21,22)23/h3-8,11H,2,9-10H2,1H3
InChIKeyFKSZSSMXGPVSES-UHFFFAOYSA-N
XLogP3.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
CID 129218495
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
CID 145328282
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate
CID 129218566
ethyl 2-[2-oxo-5-[3-(trifluoromethoxy)phenyl]-3H-indol-1-yl]acetate
CID 52933447
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816608
[2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 156828434
6-methoxy-1-(4-oxohexyl)indole-2,3-dione
CID 106801732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate?
The IUPAC name of ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate (CID 142412816) is ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate is CCOC(=O)CCN1C(=O)C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate?
The InChIKey is FKSZSSMXGPVSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5/c1-2-28-17(25)9-10-24-16-11-13(5-8-15(16)18(26)19(24)27)12-3-6-14(7-4-12)29-20(21,22)23/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate?
ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate has a molecular weight of 407.34 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate is sourced from PubChem (CID 142412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).