7-methyl-1-(2-oxobutyl)indole-2,3-dione

C13H13NO3 — CID 62039974

IUPAC7-methyl-1-(2-oxobutyl)indole-2,3-dione
SMILESCCC(=O)CN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C13H13NO3/c1-3-9(15)7-14-11-8(2)5-4-6-10(11)12(16)13(14)17/h4-6H,3,7H2,1-2H3
InChIKeyZNMHKZNSRUIFBF-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds3

About 7-methyl-1-(2-oxobutyl)indole-2,3-dione

7-methyl-1-(2-oxobutyl)indole-2,3-dione (PubChem CID 62039974) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-methyl-1-(2-oxobutyl)indole-2,3-dione.

Molecular Properties

Compound Name7-methyl-1-(2-oxobutyl)indole-2,3-dione
PubChem CID62039974
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name7-methyl-1-(2-oxobutyl)indole-2,3-dione
SMILESCCC(=O)CN1C(=O)C(=O)c2cccc(C)c21
InChIInChI=1S/C13H13NO3/c1-3-9(15)7-14-11-8(2)5-4-6-10(11)12(16)13(14)17/h4-6H,3,7H2,1-2H3
InChIKeyZNMHKZNSRUIFBF-UHFFFAOYSA-N
XLogP1.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
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 7-methyl-1-(2-oxobutyl)indole-2,3-dione?
The IUPAC name of 7-methyl-1-(2-oxobutyl)indole-2,3-dione (CID 62039974) is 7-methyl-1-(2-oxobutyl)indole-2,3-dione.
What is the SMILES notation for 7-methyl-1-(2-oxobutyl)indole-2,3-dione?
The canonical SMILES for 7-methyl-1-(2-oxobutyl)indole-2,3-dione is CCC(=O)CN1C(=O)C(=O)c2cccc(C)c21.
What is the InChIKey of 7-methyl-1-(2-oxobutyl)indole-2,3-dione?
The InChIKey is ZNMHKZNSRUIFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-9(15)7-14-11-8(2)5-4-6-10(11)12(16)13(14)17/h4-6H,3,7H2,1-2H3.
What are the key properties of 7-methyl-1-(2-oxobutyl)indole-2,3-dione?
7-methyl-1-(2-oxobutyl)indole-2,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(2-oxobutyl)indole-2,3-dione is sourced from PubChem (CID 62039974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).