3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid

C15H17NO4 — CID 79629369

IUPAC3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCc1ccc2c(c1C)N(CC(C)(C)C(=O)O)C(=O)C2=O
InChIInChI=1S/C15H17NO4/c1-8-5-6-10-11(9(8)2)16(13(18)12(10)17)7-15(3,4)14(19)20/h5-6H,7H2,1-4H3,(H,19,20)
InChIKeyBQSUMLUCQFIFRR-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.94
Rot. Bonds3

About 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid

3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79629369) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79629369
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCc1ccc2c(c1C)N(CC(C)(C)C(=O)O)C(=O)C2=O
InChIInChI=1S/C15H17NO4/c1-8-5-6-10-11(9(8)2)16(13(18)12(10)17)7-15(3,4)14(19)20/h5-6H,7H2,1-4H3,(H,19,20)
InChIKeyBQSUMLUCQFIFRR-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.94
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 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid (CID 79629369) is 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid is Cc1ccc2c(c1C)N(CC(C)(C)C(=O)O)C(=O)C2=O.
What is the InChIKey of 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BQSUMLUCQFIFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-8-5-6-10-11(9(8)2)16(13(18)12(10)17)7-15(3,4)14(19)20/h5-6H,7H2,1-4H3,(H,19,20).
What are the key properties of 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid?
3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).