[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate

C15H8BrF3N2O2 — CID 68936884

IUPAC[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(-c2cnc3[nH]cc(Br)c3c2)c1)C(F)(F)F
InChIInChI=1S/C15H8BrF3N2O2/c16-12-7-21-13-11(12)5-9(6-20-13)8-2-1-3-10(4-8)23-14(22)15(17,18)19/h1-7H,(H,20,21)
InChIKeyFSXOBYSNNCTELA-UHFFFAOYSA-N
MW385.14 g/mol
LogP4.46
Rot. Bonds2

About [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate

[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 68936884) has the molecular formula C15H8BrF3N2O2 and a molecular weight of 385.14 g/mol. Its IUPAC name is [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID68936884
Molecular FormulaC15H8BrF3N2O2
Molecular Weight385.14 g/mol
Exact Mass383.97
IUPAC Name[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(-c2cnc3[nH]cc(Br)c3c2)c1)C(F)(F)F
InChIInChI=1S/C15H8BrF3N2O2/c16-12-7-21-13-11(12)5-9(6-20-13)8-2-1-3-10(4-8)23-14(22)15(17,18)19/h1-7H,(H,20,21)
InChIKeyFSXOBYSNNCTELA-UHFFFAOYSA-N
XLogP4.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.14
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118254297
1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
CID 122608789
2-[5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806364
3-[(2-fluoro-3-methoxyphenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 58087321
5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-ol
CID 133091526
4-[5-(3-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11952995
3-(furan-3-yl)-5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 10379453
N,N-dimethyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894596
N-methyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894702
ethane;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 144735542
N-[3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;methane
CID 162248609
[3-hydroxy-5-(1H-pyrazol-4-yl)-2-pyridinyl] 2,2,2-trifluoroacetate
CID 162492613

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 68936884) is [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(-c2cnc3[nH]cc(Br)c3c2)c1)C(F)(F)F.
What is the InChIKey of [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is FSXOBYSNNCTELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3N2O2/c16-12-7-21-13-11(12)5-9(6-20-13)8-2-1-3-10(4-8)23-14(22)15(17,18)19/h1-7H,(H,20,21).
What are the key properties of [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate?
[3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 385.14 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68936884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).