8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C37H26ClF4N5O2 — CID 90037298

IUPAC8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4cccc(F)c4)cc(Cl)cc13)CCNC2=O.N#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H12F3N3O.C18H14ClFN2O/c20-19(21,22)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;1-10-14-8-12(19)9-15(11-3-2-4-13(20)7-11)17(14)22-6-5-21-18(23)16(10)22/h1-4,7-9H,5-6H2,(H,24,26);2-4,7-9H,5-6H2,1H3,(H,21,23)
InChIKeyHICXMTGGBKVOCK-UHFFFAOYSA-N
MW684.09 g/mol
LogP8.09
Rot. Bonds2

About 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90037298) has the molecular formula C37H26ClF4N5O2 and a molecular weight of 684.09 g/mol. Its IUPAC name is 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90037298
Molecular FormulaC37H26ClF4N5O2
Molecular Weight684.09 g/mol
Exact Mass683.17
IUPAC Name8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4cccc(F)c4)cc(Cl)cc13)CCNC2=O.N#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H12F3N3O.C18H14ClFN2O/c20-19(21,22)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;1-10-14-8-12(19)9-15(11-3-2-4-13(20)7-11)17(14)22-6-5-21-18(23)16(10)22/h1-4,7-9H,5-6H2,(H,24,26);2-4,7-9H,5-6H2,1H3,(H,21,23)
InChIKeyHICXMTGGBKVOCK-UHFFFAOYSA-N
XLogP8.09
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.09
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90037298) is 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is Cc1c2n(c3c(-c4cccc(F)c4)cc(Cl)cc13)CCNC2=O.N#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is HICXMTGGBKVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O.C18H14ClFN2O/c20-19(21,22)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;1-10-14-8-12(19)9-15(11-3-2-4-13(20)7-11)17(14)22-6-5-21-18(23)16(10)22/h1-4,7-9H,5-6H2,(H,24,26);2-4,7-9H,5-6H2,1H3,(H,21,23).
What are the key properties of 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 684.09 g/mol, XLogP of 8.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(3-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90037298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).