5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C12H12BrFN2 — CID 122504620

IUPAC5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCc2c([nH]c3cc(F)cc(Br)c23)C1
InChIInChI=1S/C12H12BrFN2/c1-16-3-2-8-11(6-16)15-10-5-7(14)4-9(13)12(8)10/h4-5,15H,2-3,6H2,1H3
InChIKeyJUSGFQJREBXJPI-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.06
Rot. Bonds

About 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 122504620) has the molecular formula C12H12BrFN2 and a molecular weight of 283.14 g/mol. Its IUPAC name is 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID122504620
Molecular FormulaC12H12BrFN2
Molecular Weight283.14 g/mol
Exact Mass282.02
IUPAC Name5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCN1CCc2c([nH]c3cc(F)cc(Br)c23)C1
InChIInChI=1S/C12H12BrFN2/c1-16-3-2-8-11(6-16)15-10-5-7(14)4-9(13)12(8)10/h4-5,15H,2-3,6H2,1H3
InChIKeyJUSGFQJREBXJPI-UHFFFAOYSA-N
XLogP3.06
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 122504620) is 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CN1CCc2c([nH]c3cc(F)cc(Br)c23)C1.
What is the InChIKey of 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JUSGFQJREBXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2/c1-16-3-2-8-11(6-16)15-10-5-7(14)4-9(13)12(8)10/h4-5,15H,2-3,6H2,1H3.
What are the key properties of 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 283.14 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 122504620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).