7-methyl-1H-indole-5,6-diol

C9H9NO2 — CID 24971980

IUPAC7-methyl-1H-indole-5,6-diol
SMILESCc1c(O)c(O)cc2cc[nH]c12
InChIInChI=1S/C9H9NO2/c1-5-8-6(2-3-10-8)4-7(11)9(5)12/h2-4,10-12H,1H3
InChIKeyYCBKUMJFPOCXEZ-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.89
Rot. Bonds

About 7-methyl-1H-indole-5,6-diol

7-methyl-1H-indole-5,6-diol (PubChem CID 24971980) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 7-methyl-1H-indole-5,6-diol.

Molecular Properties

Compound Name7-methyl-1H-indole-5,6-diol
PubChem CID24971980
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name7-methyl-1H-indole-5,6-diol
SMILESCc1c(O)c(O)cc2cc[nH]c12
InChIInChI=1S/C9H9NO2/c1-5-8-6(2-3-10-8)4-7(11)9(5)12/h2-4,10-12H,1H3
InChIKeyYCBKUMJFPOCXEZ-UHFFFAOYSA-N
XLogP1.89
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1H-indole-5,6-diol?
The IUPAC name of 7-methyl-1H-indole-5,6-diol (CID 24971980) is 7-methyl-1H-indole-5,6-diol.
What is the SMILES notation for 7-methyl-1H-indole-5,6-diol?
The canonical SMILES for 7-methyl-1H-indole-5,6-diol is Cc1c(O)c(O)cc2cc[nH]c12.
What is the InChIKey of 7-methyl-1H-indole-5,6-diol?
The InChIKey is YCBKUMJFPOCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-5-8-6(2-3-10-8)4-7(11)9(5)12/h2-4,10-12H,1H3.
What are the key properties of 7-methyl-1H-indole-5,6-diol?
7-methyl-1H-indole-5,6-diol has a molecular weight of 163.18 g/mol, XLogP of 1.89, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1H-indole-5,6-diol is sourced from PubChem (CID 24971980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).