2-(1H-indol-7-yl)-3-methylbutanoic acid

C13H15NO2 — CID 82614338

IUPAC2-(1H-indol-7-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C13H15NO2/c1-8(2)11(13(15)16)10-5-3-4-9-6-7-14-12(9)10/h3-8,11,14H,1-2H3,(H,15,16)
InChIKeyJMVCDFHRAPOXJG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.99
Rot. Bonds3

About 2-(1H-indol-7-yl)-3-methylbutanoic acid

2-(1H-indol-7-yl)-3-methylbutanoic acid (PubChem CID 82614338) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(1H-indol-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1H-indol-7-yl)-3-methylbutanoic acid
PubChem CID82614338
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(1H-indol-7-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cccc2cc[nH]c12
InChIInChI=1S/C13H15NO2/c1-8(2)11(13(15)16)10-5-3-4-9-6-7-14-12(9)10/h3-8,11,14H,1-2H3,(H,15,16)
InChIKeyJMVCDFHRAPOXJG-UHFFFAOYSA-N
XLogP2.99
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-(1H-indol-7-yl)-3-methylbutanoic 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 2-(1H-indol-7-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1H-indol-7-yl)-3-methylbutanoic acid (CID 82614338) is 2-(1H-indol-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1H-indol-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1H-indol-7-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cccc2cc[nH]c12.
What is the InChIKey of 2-(1H-indol-7-yl)-3-methylbutanoic acid?
The InChIKey is JMVCDFHRAPOXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8(2)11(13(15)16)10-5-3-4-9-6-7-14-12(9)10/h3-8,11,14H,1-2H3,(H,15,16).
What are the key properties of 2-(1H-indol-7-yl)-3-methylbutanoic acid?
2-(1H-indol-7-yl)-3-methylbutanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 82614338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).