3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid

C20H20BrFN2O3 — CID 123396729

IUPAC3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1c(Br)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C20H20BrFN2O3/c21-15-10-13(22)11-17(14(15)5-6-19(25)26)24-8-7-23-16-4-2-1-3-12(16)9-18(23)20(24)27/h9-11H,1-8H2,(H,25,26)
InChIKeyMUMHJYFIDKWHST-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.95
Rot. Bonds4

About 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid

3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid (PubChem CID 123396729) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid
PubChem CID123396729
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Name3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1c(Br)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C20H20BrFN2O3/c21-15-10-13(22)11-17(14(15)5-6-19(25)26)24-8-7-23-16-4-2-1-3-12(16)9-18(23)20(24)27/h9-11H,1-8H2,(H,25,26)
InChIKeyMUMHJYFIDKWHST-UHFFFAOYSA-N
XLogP3.95
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid (CID 123396729) is 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid is O=C(O)CCc1c(Br)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid?
The InChIKey is MUMHJYFIDKWHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O3/c21-15-10-13(22)11-17(14(15)5-6-19(25)26)24-8-7-23-16-4-2-1-3-12(16)9-18(23)20(24)27/h9-11H,1-8H2,(H,25,26).
What are the key properties of 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid?
3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid has a molecular weight of 435.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 123396729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).