2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid

C19H19FN4O4S — CID 45272704

IUPAC2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid
SMILESCN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O4S/c1-23(29(27,28)14-5-2-12(20)3-6-14)13-4-7-16-15(10-13)18-19(22-9-8-21-18)24(16)11-17(25)26/h2-3,5-6,8-9,13H,4,7,10-11H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyTWQRVSJZLRCHNE-CYBMUJFWSA-N
MW418.45 g/mol
LogP1.83
Rot. Bonds5

About 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid

2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid (PubChem CID 45272704) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid
PubChem CID45272704
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid
SMILESCN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O4S/c1-23(29(27,28)14-5-2-12(20)3-6-14)13-4-7-16-15(10-13)18-19(22-9-8-21-18)24(16)11-17(25)26/h2-3,5-6,8-9,13H,4,7,10-11H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyTWQRVSJZLRCHNE-CYBMUJFWSA-N
XLogP1.83
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid (CID 45272704) is 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid is CN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid?
The InChIKey is TWQRVSJZLRCHNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-23(29(27,28)14-5-2-12(20)3-6-14)13-4-7-16-15(10-13)18-19(22-9-8-21-18)24(16)11-17(25)26/h2-3,5-6,8-9,13H,4,7,10-11H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid?
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrazino[2,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 45272704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).