2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid

C13H13NO4 — CID 82479711

IUPAC2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid
SMILESCN1C(=O)C(C)(C)c2cc(C(=O)C(=O)O)ccc21
InChIInChI=1S/C13H13NO4/c1-13(2)8-6-7(10(15)11(16)17)4-5-9(8)14(3)12(13)18/h4-6H,1-3H3,(H,16,17)
InChIKeyUGYBHWBOWFXKEU-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.21
Rot. Bonds2

About 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid

2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid (PubChem CID 82479711) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid
PubChem CID82479711
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid
SMILESCN1C(=O)C(C)(C)c2cc(C(=O)C(=O)O)ccc21
InChIInChI=1S/C13H13NO4/c1-13(2)8-6-7(10(15)11(16)17)4-5-9(8)14(3)12(13)18/h4-6H,1-3H3,(H,16,17)
InChIKeyUGYBHWBOWFXKEU-UHFFFAOYSA-N
XLogP1.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
5-(2-aminoacetyl)-1,3,3-trimethylindol-2-one
CID 82495676
N-(3-hydroxypropyl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 98020122
N-(3-methoxyphenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 110764410
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 110764430
1,3,3-trimethyl-2-oxo-N-(pyridin-3-ylmethyl)indole-5-carboxamide
CID 110764380
5-(3-hydroxypropyl)-1,3,3-trimethylindol-2-one
CID 82475607
5-(1-hydroxypropyl)-1,3,3-trimethylindol-2-one
CID 82172350
2-amino-N-methyl-N-(1,3,3-trimethyl-2-oxoindol-5-yl)acetamide
CID 82500891
5-(6-aminopyridazin-3-yl)-1,3,3-trimethylindol-2-one
CID 82487605
(1,3,3-trimethyl-2-oxoindol-5-yl)thiourea
CID 169359637
5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
CID 84758344

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid?
The IUPAC name of 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid (CID 82479711) is 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid is CN1C(=O)C(C)(C)c2cc(C(=O)C(=O)O)ccc21.
What is the InChIKey of 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid?
The InChIKey is UGYBHWBOWFXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(2)8-6-7(10(15)11(16)17)4-5-9(8)14(3)12(13)18/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid?
2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid is sourced from PubChem (CID 82479711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).