1-methylindole-3,5,6-triol

C9H9NO3 — CID 10197941

IUPAC1-methylindole-3,5,6-triol
SMILESCn1cc(O)c2cc(O)c(O)cc21
InChIInChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3
InChIKeyDINWCUSJIVPQIO-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.30
Rot. Bonds

About 1-methylindole-3,5,6-triol

1-methylindole-3,5,6-triol (PubChem CID 10197941) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-methylindole-3,5,6-triol.

Molecular Properties

Compound Name1-methylindole-3,5,6-triol
PubChem CID10197941
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-methylindole-3,5,6-triol
SMILESCn1cc(O)c2cc(O)c(O)cc21
InChIInChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3
InChIKeyDINWCUSJIVPQIO-UHFFFAOYSA-N
XLogP1.30
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-methylindole-3,5,6-triol 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-methylindole-3,5,6-triol?
The IUPAC name of 1-methylindole-3,5,6-triol (CID 10197941) is 1-methylindole-3,5,6-triol.
What is the SMILES notation for 1-methylindole-3,5,6-triol?
The canonical SMILES for 1-methylindole-3,5,6-triol is Cn1cc(O)c2cc(O)c(O)cc21.
What is the InChIKey of 1-methylindole-3,5,6-triol?
The InChIKey is DINWCUSJIVPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3.
What are the key properties of 1-methylindole-3,5,6-triol?
1-methylindole-3,5,6-triol has a molecular weight of 179.17 g/mol, XLogP of 1.30, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindole-3,5,6-triol is sourced from PubChem (CID 10197941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).