2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid

C12H12BrNO4 — CID 170324201

IUPAC2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid
SMILESCC1(C)C(=O)N(CC(=O)O)c2c(O)cc(Br)cc21
InChIInChI=1S/C12H12BrNO4/c1-12(2)7-3-6(13)4-8(15)10(7)14(11(12)18)5-9(16)17/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyHLHOUXDVEGJSSZ-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.86
Rot. Bonds2

About 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid

2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid (PubChem CID 170324201) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid
PubChem CID170324201
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid
SMILESCC1(C)C(=O)N(CC(=O)O)c2c(O)cc(Br)cc21
InChIInChI=1S/C12H12BrNO4/c1-12(2)7-3-6(13)4-8(15)10(7)14(11(12)18)5-9(16)17/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyHLHOUXDVEGJSSZ-UHFFFAOYSA-N
XLogP1.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid (CID 170324201) is 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid is CC1(C)C(=O)N(CC(=O)O)c2c(O)cc(Br)cc21.
What is the InChIKey of 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid?
The InChIKey is HLHOUXDVEGJSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-12(2)7-3-6(13)4-8(15)10(7)14(11(12)18)5-9(16)17/h3-4,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid?
2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid has a molecular weight of 314.14 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-7-hydroxy-3,3-dimethyl-2-oxoindol-1-yl)acetic acid is sourced from PubChem (CID 170324201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).