methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate

C13H14BrNO4 — CID 170324067

IUPACmethyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21
InChIInChI=1S/C13H14BrNO4/c1-13(2)8-4-7(14)5-9(16)11(8)15(12(13)18)6-10(17)19-3/h4-5,16H,6H2,1-3H3
InChIKeyKSPFMLVHVZOFAD-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate

methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate (PubChem CID 170324067) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
PubChem CID170324067
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21
InChIInChI=1S/C13H14BrNO4/c1-13(2)8-4-7(14)5-9(16)11(8)15(12(13)18)6-10(17)19-3/h4-5,16H,6H2,1-3H3
InChIKeyKSPFMLVHVZOFAD-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate (CID 170324067) is methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate is COC(=O)CN1C(=O)C(C)(C)c2cc(Br)cc(O)c21.
What is the InChIKey of methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
The InChIKey is KSPFMLVHVZOFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-13(2)8-4-7(14)5-9(16)11(8)15(12(13)18)6-10(17)19-3/h4-5,16H,6H2,1-3H3.
What are the key properties of methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate?
methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate has a molecular weight of 328.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetate is sourced from PubChem (CID 170324067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).