4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one

C12H6BrF3N2O — CID 59198448

IUPAC4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one
SMILESO=c1[nH]cc(Br)c2[nH]c3cc(C(F)(F)F)ccc3c12
InChIInChI=1S/C12H6BrF3N2O/c13-7-4-17-11(19)9-6-2-1-5(12(14,15)16)3-8(6)18-10(7)9/h1-4,18H,(H,17,19)
InChIKeyMLTZQNUIHFKODZ-UHFFFAOYSA-N
MW331.09 g/mol
LogP3.79
Rot. Bonds

About 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one

4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one (PubChem CID 59198448) has the molecular formula C12H6BrF3N2O and a molecular weight of 331.09 g/mol. Its IUPAC name is 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Name4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one
PubChem CID59198448
Molecular FormulaC12H6BrF3N2O
Molecular Weight331.09 g/mol
Exact Mass329.96
IUPAC Name4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one
SMILESO=c1[nH]cc(Br)c2[nH]c3cc(C(F)(F)F)ccc3c12
InChIInChI=1S/C12H6BrF3N2O/c13-7-4-17-11(19)9-6-2-1-5(12(14,15)16)3-8(6)18-10(7)9/h1-4,18H,(H,17,19)
InChIKeyMLTZQNUIHFKODZ-UHFFFAOYSA-N
XLogP3.79
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one?
The IUPAC name of 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one (CID 59198448) is 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one.
What is the SMILES notation for 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one?
The canonical SMILES for 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one is O=c1[nH]cc(Br)c2[nH]c3cc(C(F)(F)F)ccc3c12.
What is the InChIKey of 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one?
The InChIKey is MLTZQNUIHFKODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O/c13-7-4-17-11(19)9-6-2-1-5(12(14,15)16)3-8(6)18-10(7)9/h1-4,18H,(H,17,19).
What are the key properties of 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one?
4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one has a molecular weight of 331.09 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(trifluoromethyl)-2,5-dihydropyrido[4,3-b]indol-1-one is sourced from PubChem (CID 59198448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).