2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid

C12H13BrN2O5S — CID 83226385

IUPAC2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1Br)NC(=O)C2
InChIInChI=1S/C12H13BrN2O5S/c1-6(12(17)18)15(2)21(19,20)10-3-7-4-11(16)14-9(7)5-8(10)13/h3,5-6H,4H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNZTSOLWBFXWZLE-UHFFFAOYSA-N
MW377.22 g/mol
LogP1.04
Rot. Bonds4

About 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid

2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 83226385) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid
PubChem CID83226385
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Name2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1Br)NC(=O)C2
InChIInChI=1S/C12H13BrN2O5S/c1-6(12(17)18)15(2)21(19,20)10-3-7-4-11(16)14-9(7)5-8(10)13/h3,5-6H,4H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyNZTSOLWBFXWZLE-UHFFFAOYSA-N
XLogP1.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid (CID 83226385) is 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1Br)NC(=O)C2.
What is the InChIKey of 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is NZTSOLWBFXWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c1-6(12(17)18)15(2)21(19,20)10-3-7-4-11(16)14-9(7)5-8(10)13/h3,5-6H,4H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid?
2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 377.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 83226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).