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

C37H27ClF3N5O2 — CID 90035942

IUPAC8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(C(F)(F)F)cc4)cc(Cl)cc13)CCNC2=O.N#Cc1cc(-c2ccccc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H14ClF3N2O.C18H13N3O/c1-10-14-8-13(20)9-15(11-2-4-12(5-3-11)19(21,22)23)17(14)25-7-6-24-18(26)16(10)25;19-11-12-8-14-10-16-18(22)20-6-7-21(16)17(14)15(9-12)13-4-2-1-3-5-13/h2-5,8-9H,6-7H2,1H3,(H,24,26);1-5,8-10H,6-7H2,(H,20,22)
InChIKeyPHHNLUYZFNFGRK-UHFFFAOYSA-N
MW666.10 g/mol
LogP7.96
Rot. Bonds2

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

8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90035942) has the molecular formula C37H27ClF3N5O2 and a molecular weight of 666.10 g/mol. Its IUPAC name is 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90035942
Molecular FormulaC37H27ClF3N5O2
Molecular Weight666.10 g/mol
Exact Mass665.18
IUPAC Name8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(C(F)(F)F)cc4)cc(Cl)cc13)CCNC2=O.N#Cc1cc(-c2ccccc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H14ClF3N2O.C18H13N3O/c1-10-14-8-13(20)9-15(11-2-4-12(5-3-11)19(21,22)23)17(14)25-7-6-24-18(26)16(10)25;19-11-12-8-14-10-16-18(22)20-6-7-21(16)17(14)15(9-12)13-4-2-1-3-5-13/h2-5,8-9H,6-7H2,1H3,(H,24,26);1-5,8-10H,6-7H2,(H,20,22)
InChIKeyPHHNLUYZFNFGRK-UHFFFAOYSA-N
XLogP7.96
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.10
LogP ≤ 57.96
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-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90035942) is 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is Cc1c2n(c3c(-c4ccc(C(F)(F)F)cc4)cc(Cl)cc13)CCNC2=O.N#Cc1cc(-c2ccccc2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is PHHNLUYZFNFGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O.C18H13N3O/c1-10-14-8-13(20)9-15(11-2-4-12(5-3-11)19(21,22)23)17(14)25-7-6-24-18(26)16(10)25;19-11-12-8-14-10-16-18(22)20-6-7-21(16)17(14)15(9-12)13-4-2-1-3-5-13/h2-5,8-9H,6-7H2,1H3,(H,24,26);1-5,8-10H,6-7H2,(H,20,22).
What are the key properties of 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 666.10 g/mol, XLogP of 7.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-phenyl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90035942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).