[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

C21H18ClF3N2O5 — CID 46459624

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1[nH]c2ccccc2c1Cl
InChIInChI=1S/C21H18ClF3N2O5/c1-30-8-9-31-16-7-6-12(21(23,24)25)10-15(16)26-17(28)11-32-20(29)19-18(22)13-4-2-3-5-14(13)27-19/h2-7,10,27H,8-9,11H2,1H3,(H,26,28)
InChIKeyUYGMEEHWFFGQIN-UHFFFAOYSA-N
MW470.83 g/mol
LogP4.66
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (PubChem CID 46459624) has the molecular formula C21H18ClF3N2O5 and a molecular weight of 470.83 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
PubChem CID46459624
Molecular FormulaC21H18ClF3N2O5
Molecular Weight470.83 g/mol
Exact Mass470.09
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1[nH]c2ccccc2c1Cl
InChIInChI=1S/C21H18ClF3N2O5/c1-30-8-9-31-16-7-6-12(21(23,24)25)10-15(16)26-17(28)11-32-20(29)19-18(22)13-4-2-3-5-14(13)27-19/h2-7,10,27H,8-9,11H2,1H3,(H,26,28)
InChIKeyUYGMEEHWFFGQIN-UHFFFAOYSA-N
XLogP4.66
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.83
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromobenzoate
CID 16539970
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645076
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959229
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-cyanobenzoate
CID 29338711
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)acetamide
CID 2632480
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55703991
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118158
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789582
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34281761
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483
2-(2-hydroxyphenyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 52847984
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate
CID 55704162

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate (CID 46459624) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1[nH]c2ccccc2c1Cl.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
The InChIKey is UYGMEEHWFFGQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O5/c1-30-8-9-31-16-7-6-12(21(23,24)25)10-15(16)26-17(28)11-32-20(29)19-18(22)13-4-2-3-5-14(13)27-19/h2-7,10,27H,8-9,11H2,1H3,(H,26,28).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate has a molecular weight of 470.83 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 46459624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).