2-methylindole-6,6-diol

C9H9NO2 — CID 90098195

IUPAC2-methylindole-6,6-diol
SMILESCC1=NC2=CC(O)(O)C=CC2=C1
InChIInChI=1S/C9H9NO2/c1-6-4-7-2-3-9(11,12)5-8(7)10-6/h2-5,11-12H,1H3
InChIKeyUIOZVUQQYVPGMI-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.52
Rot. Bonds

About 2-methylindole-6,6-diol

2-methylindole-6,6-diol (PubChem CID 90098195) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-methylindole-6,6-diol.

Molecular Properties

Compound Name2-methylindole-6,6-diol
PubChem CID90098195
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name2-methylindole-6,6-diol
SMILESCC1=NC2=CC(O)(O)C=CC2=C1
InChIInChI=1S/C9H9NO2/c1-6-4-7-2-3-9(11,12)5-8(7)10-6/h2-5,11-12H,1H3
InChIKeyUIOZVUQQYVPGMI-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylindole-6,6-diol?
The IUPAC name of 2-methylindole-6,6-diol (CID 90098195) is 2-methylindole-6,6-diol.
What is the SMILES notation for 2-methylindole-6,6-diol?
The canonical SMILES for 2-methylindole-6,6-diol is CC1=NC2=CC(O)(O)C=CC2=C1.
What is the InChIKey of 2-methylindole-6,6-diol?
The InChIKey is UIOZVUQQYVPGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-4-7-2-3-9(11,12)5-8(7)10-6/h2-5,11-12H,1H3.
What are the key properties of 2-methylindole-6,6-diol?
2-methylindole-6,6-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 2-methylindole-6,6-diol is sourced from PubChem (CID 90098195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).