8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C36H21Cl2F6N5O2 — CID 157447041

IUPAC8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCNC1=O.O=C1NCCn2c1c(C(F)(F)F)c1cc(Cl)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C18H11Cl2F3N2O.C18H10F3N3O/c19-10-3-1-9(2-4-10)12-7-11(20)8-13-14(18(21,22)23)16-17(26)24-5-6-25(16)15(12)13;19-13-5-10(6-14(20)16(13)21)12-4-9(8-22)3-11-7-15-18(25)23-1-2-24(15)17(11)12/h1-4,7-8H,5-6H2,(H,24,26);3-7H,1-2H2,(H,23,25)
InChIKeyBSIQJLAJGOJGIY-UHFFFAOYSA-N
MW740.49 g/mol
LogP8.72
Rot. Bonds2

About 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 157447041) has the molecular formula C36H21Cl2F6N5O2 and a molecular weight of 740.49 g/mol. Its IUPAC name is 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID157447041
Molecular FormulaC36H21Cl2F6N5O2
Molecular Weight740.49 g/mol
Exact Mass739.10
IUPAC Name8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCNC1=O.O=C1NCCn2c1c(C(F)(F)F)c1cc(Cl)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C18H11Cl2F3N2O.C18H10F3N3O/c19-10-3-1-9(2-4-10)12-7-11(20)8-13-14(18(21,22)23)16-17(26)24-5-6-25(16)15(12)13;19-13-5-10(6-14(20)16(13)21)12-4-9(8-22)3-11-7-15-18(25)23-1-2-24(15)17(11)12/h1-4,7-8H,5-6H2,(H,24,26);3-7H,1-2H2,(H,23,25)
InChIKeyBSIQJLAJGOJGIY-UHFFFAOYSA-N
XLogP8.72
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.49
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 157447041) is 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is N#Cc1cc(-c2cc(F)c(F)c(F)c2)c2c(c1)cc1n2CCNC1=O.O=C1NCCn2c1c(C(F)(F)F)c1cc(Cl)cc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is BSIQJLAJGOJGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O.C18H10F3N3O/c19-10-3-1-9(2-4-10)12-7-11(20)8-13-14(18(21,22)23)16-17(26)24-5-6-25(16)15(12)13;19-13-5-10(6-14(20)16(13)21)12-4-9(8-22)3-11-7-15-18(25)23-1-2-24(15)17(11)12/h1-4,7-8H,5-6H2,(H,24,26);3-7H,1-2H2,(H,23,25).
What are the key properties of 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 740.49 g/mol, XLogP of 8.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-chlorophenyl)-10-(trifluoromethyl)-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;1-oxo-6-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 157447041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).