6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C39H26ClF5N6O2 — CID 159193254

IUPAC6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(F)cc4F)cc(C#N)cc13)CCCNC2=O.N#Cc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C20H15F2N3O.C19H11ClF3N3O/c1-11-15-7-12(10-23)8-16(14-4-3-13(21)9-17(14)22)19(15)25-6-2-5-24-20(26)18(11)25;20-15-2-1-11(7-14(15)19(21,22)23)13-6-10(9-24)5-12-8-16-18(27)25-3-4-26(16)17(12)13/h3-4,7-9H,2,5-6H2,1H3,(H,24,26);1-2,5-8H,3-4H2,(H,25,27)
InChIKeyKOIUURSSKXHUGD-UHFFFAOYSA-N
MW741.12 g/mol
LogP8.50
Rot. Bonds2

About 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 159193254) has the molecular formula C39H26ClF5N6O2 and a molecular weight of 741.12 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID159193254
Molecular FormulaC39H26ClF5N6O2
Molecular Weight741.12 g/mol
Exact Mass740.17
IUPAC Name6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(F)cc4F)cc(C#N)cc13)CCCNC2=O.N#Cc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C20H15F2N3O.C19H11ClF3N3O/c1-11-15-7-12(10-23)8-16(14-4-3-13(21)9-17(14)22)19(15)25-6-2-5-24-20(26)18(11)25;20-15-2-1-11(7-14(15)19(21,22)23)13-6-10(9-24)5-12-8-16-18(27)25-3-4-26(16)17(12)13/h3-4,7-9H,2,5-6H2,1H3,(H,24,26);1-2,5-8H,3-4H2,(H,25,27)
InChIKeyKOIUURSSKXHUGD-UHFFFAOYSA-N
XLogP8.50
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.12
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 159193254) is 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is Cc1c2n(c3c(-c4ccc(F)cc4F)cc(C#N)cc13)CCCNC2=O.N#Cc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is KOIUURSSKXHUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O.C19H11ClF3N3O/c1-11-15-7-12(10-23)8-16(14-4-3-13(21)9-17(14)22)19(15)25-6-2-5-24-20(26)18(11)25;20-15-2-1-11(7-14(15)19(21,22)23)13-6-10(9-24)5-12-8-16-18(27)25-3-4-26(16)17(12)13/h3-4,7-9H,2,5-6H2,1H3,(H,24,26);1-2,5-8H,3-4H2,(H,25,27).
What are the key properties of 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 741.12 g/mol, XLogP of 8.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 159193254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).