8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C19H17FN2O3S — CID 90036266

IUPAC8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1c2n(c3c(-c4ccc(S(C)(=O)=O)cc4)cc(F)cc13)CCNC2=O
InChIInChI=1S/C19H17FN2O3S/c1-11-15-9-13(20)10-16(12-3-5-14(6-4-12)26(2,24)25)18(15)22-8-7-21-19(23)17(11)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)
InChIKeySXZPWJLSMHNCFQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.90
Rot. Bonds2

About 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 90036266) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID90036266
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESCc1c2n(c3c(-c4ccc(S(C)(=O)=O)cc4)cc(F)cc13)CCNC2=O
InChIInChI=1S/C19H17FN2O3S/c1-11-15-9-13(20)10-16(12-3-5-14(6-4-12)26(2,24)25)18(15)22-8-7-21-19(23)17(11)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)
InChIKeySXZPWJLSMHNCFQ-UHFFFAOYSA-N
XLogP2.90
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 90036266) is 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is Cc1c2n(c3c(-c4ccc(S(C)(=O)=O)cc4)cc(F)cc13)CCNC2=O.
What is the InChIKey of 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is SXZPWJLSMHNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-11-15-9-13(20)10-16(12-3-5-14(6-4-12)26(2,24)25)18(15)22-8-7-21-19(23)17(11)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,23).
What are the key properties of 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 372.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-10-methyl-6-(4-methylsulfonylphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 90036266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).