2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C20H20BrCl2N3O4 — CID 170427693

IUPAC2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(Br)c1n2CCN(CCOC2CCCCO2)C1=O
InChIInChI=1S/C20H20BrCl2N3O4/c21-16-15-13(28-9-4-24)11-12(22)17(23)18(15)26-6-5-25(20(27)19(16)26)7-10-30-14-3-1-2-8-29-14/h11,14H,1-3,5-10H2
InChIKeyPGFROUDOVNBJJO-UHFFFAOYSA-N
MW517.21 g/mol
LogP4.61
Rot. Bonds6

About 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427693) has the molecular formula C20H20BrCl2N3O4 and a molecular weight of 517.21 g/mol. Its IUPAC name is 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427693
Molecular FormulaC20H20BrCl2N3O4
Molecular Weight517.21 g/mol
Exact Mass515.00
IUPAC Name2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(Br)c1n2CCN(CCOC2CCCCO2)C1=O
InChIInChI=1S/C20H20BrCl2N3O4/c21-16-15-13(28-9-4-24)11-12(22)17(23)18(15)26-6-5-25(20(27)19(16)26)7-10-30-14-3-1-2-8-29-14/h11,14H,1-3,5-10H2
InChIKeyPGFROUDOVNBJJO-UHFFFAOYSA-N
XLogP4.61
TPSA76.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Related Compounds

2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
5-bromo-1-[2-(oxan-2-yloxy)ethyl]pyridin-2-one
CID 172614475
4-bromo-1-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
CID 165127532
4-bromo-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129379720
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
CID 54093054
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole-4,5-dicarbonitrile
CID 99838739
2-(2-chlorophenyl)-1-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]ethanone
CID 86789179
2-[2-(4-bromo-2-chloro-5-methoxyphenyl)ethoxy]oxane
CID 162682281

Frequently Asked Questions

What is the IUPAC name of 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427693) is 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(Br)c1n2CCN(CCOC2CCCCO2)C1=O.
What is the InChIKey of 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is PGFROUDOVNBJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O4/c21-16-15-13(28-9-4-24)11-12(22)17(23)18(15)26-6-5-25(20(27)19(16)26)7-10-30-14-3-1-2-8-29-14/h11,14H,1-3,5-10H2.
What are the key properties of 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 517.21 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-bromo-6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).