3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate

C23H20ClF4NO6 — CID 58787659

IUPAC3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(C(=O)OCOC(=O)CC(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H20ClF4NO6/c1-12(2)8-19(30)34-11-35-21(32)29-17-9-13(23(26,27)28)4-6-15(17)22(25,20(29)31)16-10-14(24)5-7-18(16)33-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyRQKYGTKYJTVYLV-UHFFFAOYSA-N
MW517.86 g/mol
LogP5.61
Rot. Bonds6

About 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate

3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate (PubChem CID 58787659) has the molecular formula C23H20ClF4NO6 and a molecular weight of 517.86 g/mol. Its IUPAC name is 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Name3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
PubChem CID58787659
Molecular FormulaC23H20ClF4NO6
Molecular Weight517.86 g/mol
Exact Mass517.09
IUPAC Name3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
SMILESCOc1ccc(Cl)cc1C1(F)C(=O)N(C(=O)OCOC(=O)CC(C)C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H20ClF4NO6/c1-12(2)8-19(30)34-11-35-21(32)29-17-9-13(23(26,27)28)4-6-15(17)22(25,20(29)31)16-10-14(24)5-7-18(16)33-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyRQKYGTKYJTVYLV-UHFFFAOYSA-N
XLogP5.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.86
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate (CID 58787659) is 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate is COc1ccc(Cl)cc1C1(F)C(=O)N(C(=O)OCOC(=O)CC(C)C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is RQKYGTKYJTVYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4NO6/c1-12(2)8-19(30)34-11-35-21(32)29-17-9-13(23(26,27)28)4-6-15(17)22(25,20(29)31)16-10-14(24)5-7-18(16)33-3/h4-7,9-10,12H,8,11H2,1-3H3.
What are the key properties of 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate?
3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 517.86 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyloxymethyl 3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 58787659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).