2-(1H-inden-2-yl)butanoate

C13H13O2- — CID 23033096

IUPAC2-(1H-inden-2-yl)butanoate
SMILESCCC(C(=O)[O-])C1=Cc2ccccc2C1
InChIInChI=1S/C13H14O2/c1-2-12(13(14)15)11-7-9-5-3-4-6-10(9)8-11/h3-7,12H,2,8H2,1H3,(H,14,15)/p-1
InChIKeyIVXAJJUEEDVTBK-UHFFFAOYSA-M
MW201.25 g/mol
LogP1.40
Rot. Bonds3

About 2-(1H-inden-2-yl)butanoate

2-(1H-inden-2-yl)butanoate (PubChem CID 23033096) has the molecular formula C13H13O2- and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(1H-inden-2-yl)butanoate.

Molecular Properties

Compound Name2-(1H-inden-2-yl)butanoate
PubChem CID23033096
Molecular FormulaC13H13O2-
Molecular Weight201.25 g/mol
Exact Mass201.09
IUPAC Name2-(1H-inden-2-yl)butanoate
SMILESCCC(C(=O)[O-])C1=Cc2ccccc2C1
InChIInChI=1S/C13H14O2/c1-2-12(13(14)15)11-7-9-5-3-4-6-10(9)8-11/h3-7,12H,2,8H2,1H3,(H,14,15)/p-1
InChIKeyIVXAJJUEEDVTBK-UHFFFAOYSA-M
XLogP1.40
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1H-inden-2-yl)butanoate 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 2-(1H-inden-2-yl)butanoate?
The IUPAC name of 2-(1H-inden-2-yl)butanoate (CID 23033096) is 2-(1H-inden-2-yl)butanoate.
What is the SMILES notation for 2-(1H-inden-2-yl)butanoate?
The canonical SMILES for 2-(1H-inden-2-yl)butanoate is CCC(C(=O)[O-])C1=Cc2ccccc2C1.
What is the InChIKey of 2-(1H-inden-2-yl)butanoate?
The InChIKey is IVXAJJUEEDVTBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O2/c1-2-12(13(14)15)11-7-9-5-3-4-6-10(9)8-11/h3-7,12H,2,8H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(1H-inden-2-yl)butanoate?
2-(1H-inden-2-yl)butanoate has a molecular weight of 201.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-inden-2-yl)butanoate is sourced from PubChem (CID 23033096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).