1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C19H12F3N3O2 — CID 118341152

IUPAC1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)27-14-3-1-12(2-4-14)15-8-11(10-23)7-13-9-16-18(26)24-5-6-25(16)17(13)15/h1-4,7-9H,5-6H2,(H,24,26)
InChIKeyQPLGPMBJYOLMFR-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.82
Rot. Bonds2

About 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 118341152) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID118341152
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H12F3N3O2/c20-19(21,22)27-14-3-1-12(2-4-14)15-8-11(10-23)7-13-9-16-18(26)24-5-6-25(16)17(13)15/h1-4,7-9H,5-6H2,(H,24,26)
InChIKeyQPLGPMBJYOLMFR-UHFFFAOYSA-N
XLogP3.82
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036060
1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035902
1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035947
7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036088
7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036111
7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035929
11-oxo-4-[4-(trifluoromethoxy)phenyl]-12-azatricyclo[8.4.1.03,8]pentadeca-3(8),4,6,9-tetraene-6-carbonitrile
CID 126661348
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 145448501
6-(2-fluoro-4-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036247
2-amino-6-(4-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 3362049
7-(4-chlorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159070669

Frequently Asked Questions

What is the IUPAC name of 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 118341152) is 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is QPLGPMBJYOLMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c20-19(21,22)27-14-3-1-12(2-4-14)15-8-11(10-23)7-13-9-16-18(26)24-5-6-25(16)17(13)15/h1-4,7-9H,5-6H2,(H,24,26).
What are the key properties of 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 371.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 118341152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).