3-(2,3-dimethylindol-1-yl)propanoic acid

C13H15NO2 — CID 1096345

IUPAC3-(2,3-dimethylindol-1-yl)propanoic acid
SMILESCc1c(C)n(CCC(=O)O)c2ccccc12
InChIInChI=1S/C13H15NO2/c1-9-10(2)14(8-7-13(15)16)12-6-4-3-5-11(9)12/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeySWEPFNICPJDRDL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.73
Rot. Bonds3

About 3-(2,3-dimethylindol-1-yl)propanoic acid

3-(2,3-dimethylindol-1-yl)propanoic acid (PubChem CID 1096345) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2,3-dimethylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylindol-1-yl)propanoic acid
PubChem CID1096345
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(2,3-dimethylindol-1-yl)propanoic acid
SMILESCc1c(C)n(CCC(=O)O)c2ccccc12
InChIInChI=1S/C13H15NO2/c1-9-10(2)14(8-7-13(15)16)12-6-4-3-5-11(9)12/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeySWEPFNICPJDRDL-UHFFFAOYSA-N
XLogP2.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(2,3-dimethylindol-1-yl)propanoic 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 3-(2,3-dimethylindol-1-yl)propanoic acid?
The IUPAC name of 3-(2,3-dimethylindol-1-yl)propanoic acid (CID 1096345) is 3-(2,3-dimethylindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dimethylindol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dimethylindol-1-yl)propanoic acid is Cc1c(C)n(CCC(=O)O)c2ccccc12.
What is the InChIKey of 3-(2,3-dimethylindol-1-yl)propanoic acid?
The InChIKey is SWEPFNICPJDRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-10(2)14(8-7-13(15)16)12-6-4-3-5-11(9)12/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,3-dimethylindol-1-yl)propanoic acid?
3-(2,3-dimethylindol-1-yl)propanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylindol-1-yl)propanoic acid is sourced from PubChem (CID 1096345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).