3-methylindole-5,5-diol

C9H9NO2 — CID 130274969

IUPAC3-methylindole-5,5-diol
SMILESCC1=CN=C2C=CC(O)(O)C=C12
InChIInChI=1S/C9H9NO2/c1-6-5-10-8-2-3-9(11,12)4-7(6)8/h2-5,11-12H,1H3
InChIKeyWWRYIHMINNSQQW-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.52
Rot. Bonds

About 3-methylindole-5,5-diol

3-methylindole-5,5-diol (PubChem CID 130274969) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-methylindole-5,5-diol.

Molecular Properties

Compound Name3-methylindole-5,5-diol
PubChem CID130274969
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-methylindole-5,5-diol
SMILESCC1=CN=C2C=CC(O)(O)C=C12
InChIInChI=1S/C9H9NO2/c1-6-5-10-8-2-3-9(11,12)4-7(6)8/h2-5,11-12H,1H3
InChIKeyWWRYIHMINNSQQW-UHFFFAOYSA-N
XLogP0.52
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-methylindole-5,5-diol 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-methylindole-5,5-diol?
The IUPAC name of 3-methylindole-5,5-diol (CID 130274969) is 3-methylindole-5,5-diol.
What is the SMILES notation for 3-methylindole-5,5-diol?
The canonical SMILES for 3-methylindole-5,5-diol is CC1=CN=C2C=CC(O)(O)C=C12.
What is the InChIKey of 3-methylindole-5,5-diol?
The InChIKey is WWRYIHMINNSQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-5-10-8-2-3-9(11,12)4-7(6)8/h2-5,11-12H,1H3.
What are the key properties of 3-methylindole-5,5-diol?
3-methylindole-5,5-diol has a molecular weight of 163.18 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylindole-5,5-diol is sourced from PubChem (CID 130274969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).