2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid

C14H14ClNO4 — CID 67774720

IUPAC2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClNO4/c1-7(2)5-11(14(19)20)16-10-4-3-8(15)6-9(10)12(17)13(16)18/h3-4,6-7,11H,5H2,1-2H3,(H,19,20)
InChIKeyASZUZNFNGLFONY-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.37
Rot. Bonds4

About 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid

2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid (PubChem CID 67774720) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid
PubChem CID67774720
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClNO4/c1-7(2)5-11(14(19)20)16-10-4-3-8(15)6-9(10)12(17)13(16)18/h3-4,6-7,11H,5H2,1-2H3,(H,19,20)
InChIKeyASZUZNFNGLFONY-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid (CID 67774720) is 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid?
The InChIKey is ASZUZNFNGLFONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-7(2)5-11(14(19)20)16-10-4-3-8(15)6-9(10)12(17)13(16)18/h3-4,6-7,11H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid?
2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid has a molecular weight of 295.72 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 67774720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).