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

C19H13ClFN3O — CID 90035836

IUPAC6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)c(F)c4)cc(C#N)cc13)CCNC2=O
InChIInChI=1S/C19H13ClFN3O/c1-10-13-6-11(9-22)7-14(12-2-3-15(20)16(21)8-12)18(13)24-5-4-23-19(25)17(10)24/h2-3,6-8H,4-5H2,1H3,(H,23,25)
InChIKeyUEEQRAIWXXLSLV-UHFFFAOYSA-N
MW353.78 g/mol
LogP4.02
Rot. Bonds1

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

6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90035836) has the molecular formula C19H13ClFN3O and a molecular weight of 353.78 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90035836
Molecular FormulaC19H13ClFN3O
Molecular Weight353.78 g/mol
Exact Mass353.07
IUPAC Name6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)c(F)c4)cc(C#N)cc13)CCNC2=O
InChIInChI=1S/C19H13ClFN3O/c1-10-13-6-11(9-22)7-14(12-2-3-15(20)16(21)8-12)18(13)24-5-4-23-19(25)17(10)24/h2-3,6-8H,4-5H2,1H3,(H,23,25)
InChIKeyUEEQRAIWXXLSLV-UHFFFAOYSA-N
XLogP4.02
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90035836) is 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is Cc1c2n(c3c(-c4ccc(Cl)c(F)c4)cc(C#N)cc13)CCNC2=O.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is UEEQRAIWXXLSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O/c1-10-13-6-11(9-22)7-14(12-2-3-15(20)16(21)8-12)18(13)24-5-4-23-19(25)17(10)24/h2-3,6-8H,4-5H2,1H3,(H,23,25).
What are the key properties of 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 353.78 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90035836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).