5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid

C10H11NO4 — CID 123269771

IUPAC5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2cc(O)c(O)cc2N1
InChIInChI=1S/C10H11NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,11-13H,4H2,1H3,(H,14,15)
InChIKeyKFQAQMUJWQEZCQ-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.91
Rot. Bonds1

About 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid

5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid (PubChem CID 123269771) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid
PubChem CID123269771
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid
SMILESCC1(C(=O)O)Cc2cc(O)c(O)cc2N1
InChIInChI=1S/C10H11NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,11-13H,4H2,1H3,(H,14,15)
InChIKeyKFQAQMUJWQEZCQ-UHFFFAOYSA-N
XLogP0.91
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid (CID 123269771) is 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid is CC1(C(=O)O)Cc2cc(O)c(O)cc2N1.
What is the InChIKey of 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid?
The InChIKey is KFQAQMUJWQEZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2-3,11-13H,4H2,1H3,(H,14,15).
What are the key properties of 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid?
5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.91, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-methyl-1,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 123269771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).