[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium

C17H18F3N2O3+ — CID 143692588

IUPAC[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium
SMILESCc1c(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CCC(O)[OH2+]
InChIInChI=1S/C17H17F3N2O3/c1-8-9(2)15-16(25)21-11-7-10(17(18,19)20)3-4-13(11)22(15)12(8)5-6-14(23)24/h3-4,7,14,23-24H,5-6H2,1-2H3,(H,21,25)/p+1
InChIKeyBKJMYINJPOPWNU-UHFFFAOYSA-O
MW355.34 g/mol
LogP2.39
Rot. Bonds3

About [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium

[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium (PubChem CID 143692588) has the molecular formula C17H18F3N2O3+ and a molecular weight of 355.34 g/mol. Its IUPAC name is [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium.

Molecular Properties

Compound Name[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium
PubChem CID143692588
Molecular FormulaC17H18F3N2O3+
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium
SMILESCc1c(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CCC(O)[OH2+]
InChIInChI=1S/C17H17F3N2O3/c1-8-9(2)15-16(25)21-11-7-10(17(18,19)20)3-4-13(11)22(15)12(8)5-6-14(23)24/h3-4,7,14,23-24H,5-6H2,1-2H3,(H,21,25)/p+1
InChIKeyBKJMYINJPOPWNU-UHFFFAOYSA-O
XLogP2.39
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
CID 59198926
3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
CID 68705063
(E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoic acid
CID 68703220
ethyl (E)-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
CID 59198853
1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carbaldehyde
CID 15224977
1-bromo-3-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
CID 176904437
1-methyl-8-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-4-one
CID 151888747
3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 4555935
1-methyl-2-(2H-tetrazol-5-yl)-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxalin-4-one
CID 15224980
6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 140995294
3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
[(Z)-3-[2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]prop-1-enyl]phosphonic acid
CID 70063474

Frequently Asked Questions

What is the IUPAC name of [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium?
The IUPAC name of [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium (CID 143692588) is [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium.
What is the SMILES notation for [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium?
The canonical SMILES for [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium is Cc1c(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CCC(O)[OH2+].
What is the InChIKey of [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium?
The InChIKey is BKJMYINJPOPWNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17F3N2O3/c1-8-9(2)15-16(25)21-11-7-10(17(18,19)20)3-4-13(11)22(15)12(8)5-6-14(23)24/h3-4,7,14,23-24H,5-6H2,1-2H3,(H,21,25)/p+1.
What are the key properties of [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium?
[3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium has a molecular weight of 355.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-1-hydroxypropyl]oxidanium is sourced from PubChem (CID 143692588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).