5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole

C13H11BrFN3 — CID 139488539

IUPAC5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole
SMILESCCn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
InChIInChI=1S/C13H11BrFN3/c1-2-18-7-16-6-11(18)8-5-17-10-4-3-9(14)13(15)12(8)10/h3-7,17H,2H2,1H3
InChIKeyHKTXFNLPUNRXDO-UHFFFAOYSA-N
MW308.15 g/mol
LogP3.95
Rot. Bonds2

About 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole

5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole (PubChem CID 139488539) has the molecular formula C13H11BrFN3 and a molecular weight of 308.15 g/mol. Its IUPAC name is 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole.

Molecular Properties

Compound Name5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole
PubChem CID139488539
Molecular FormulaC13H11BrFN3
Molecular Weight308.15 g/mol
Exact Mass307.01
IUPAC Name5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole
SMILESCCn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
InChIInChI=1S/C13H11BrFN3/c1-2-18-7-16-6-11(18)8-5-17-10-4-3-9(14)13(15)12(8)10/h3-7,17H,2H2,1H3
InChIKeyHKTXFNLPUNRXDO-UHFFFAOYSA-N
XLogP3.95
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole?
The IUPAC name of 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole (CID 139488539) is 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole.
What is the SMILES notation for 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole?
The canonical SMILES for 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole is CCn1cncc1-c1c[nH]c2ccc(Br)c(F)c12.
What is the InChIKey of 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole?
The InChIKey is HKTXFNLPUNRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3/c1-2-18-7-16-6-11(18)8-5-17-10-4-3-9(14)13(15)12(8)10/h3-7,17H,2H2,1H3.
What are the key properties of 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole?
5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole has a molecular weight of 308.15 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-ethylimidazol-4-yl)-4-fluoro-1H-indole is sourced from PubChem (CID 139488539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).