methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate

C14H11BrF3NO3 — CID 166911328

IUPACmethyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(CCC(F)(F)F)c2cc(Br)ccc12
InChIInChI=1S/C14H11BrF3NO3/c1-22-13(21)12(20)10-7-19(5-4-14(16,17)18)11-6-8(15)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyFRNVLYLKJWUXSW-UHFFFAOYSA-N
MW378.14 g/mol
LogP3.71
Rot. Bonds4

About methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate

methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate (PubChem CID 166911328) has the molecular formula C14H11BrF3NO3 and a molecular weight of 378.14 g/mol. Its IUPAC name is methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate
PubChem CID166911328
Molecular FormulaC14H11BrF3NO3
Molecular Weight378.14 g/mol
Exact Mass376.99
IUPAC Namemethyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(CCC(F)(F)F)c2cc(Br)ccc12
InChIInChI=1S/C14H11BrF3NO3/c1-22-13(21)12(20)10-7-19(5-4-14(16,17)18)11-6-8(15)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyFRNVLYLKJWUXSW-UHFFFAOYSA-N
XLogP3.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
1-(6-bromo-1-ethylindol-3-yl)-2-(ethylamino)propan-1-one
CID 162765499
7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 166911872
6-bromo-1-[3-[6-bromo-1-(3-hydroxy-2,2-dimethylpropyl)indol-3-yl]oxy-2,2-dimethylpropyl]-N-methylindole-3-carboxamide
CID 154957731
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
(6-bromo-1-ethylindol-3-yl)-(3-methylazetidin-1-yl)methanone
CID 172674672
1-[5-bromo-1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 46500473
methyl 2-oxo-2-[1-(3-propoxypropyl)indol-3-yl]acetate
CID 143393503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate (CID 166911328) is methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate is COC(=O)C(=O)c1cn(CCC(F)(F)F)c2cc(Br)ccc12.
What is the InChIKey of methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate?
The InChIKey is FRNVLYLKJWUXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO3/c1-22-13(21)12(20)10-7-19(5-4-14(16,17)18)11-6-8(15)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate?
methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate has a molecular weight of 378.14 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-1-(3,3,3-trifluoropropyl)indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 166911328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).