1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid

C13H13NO3 — CID 102711163

IUPAC1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid
SMILESC=C(C)CN1C(=O)Cc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13NO3/c1-8(2)7-14-11-4-3-9(13(16)17)5-10(11)6-12(14)15/h3-5H,1,6-7H2,2H3,(H,16,17)
InChIKeyOHKKLYVQPHUIRO-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.85
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid

1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid (PubChem CID 102711163) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid
PubChem CID102711163
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid
SMILESC=C(C)CN1C(=O)Cc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13NO3/c1-8(2)7-14-11-4-3-9(13(16)17)5-10(11)6-12(14)15/h3-5H,1,6-7H2,2H3,(H,16,17)
InChIKeyOHKKLYVQPHUIRO-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid (CID 102711163) is 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid is C=C(C)CN1C(=O)Cc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid?
The InChIKey is OHKKLYVQPHUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)7-14-11-4-3-9(13(16)17)5-10(11)6-12(14)15/h3-5H,1,6-7H2,2H3,(H,16,17).
What are the key properties of 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid?
1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-oxo-3H-indole-5-carboxylic acid is sourced from PubChem (CID 102711163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).