1-(5,6-dihydroxy-1H-indol-3-yl)ethanone

C10H9NO3 — CID 123321020

IUPAC1-(5,6-dihydroxy-1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2cc(O)c(O)cc12
InChIInChI=1S/C10H9NO3/c1-5(12)7-4-11-8-3-10(14)9(13)2-6(7)8/h2-4,11,13-14H,1H3
InChIKeyOWDCJGATVHPEIW-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.78
Rot. Bonds1

About 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone

1-(5,6-dihydroxy-1H-indol-3-yl)ethanone (PubChem CID 123321020) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dihydroxy-1H-indol-3-yl)ethanone
PubChem CID123321020
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name1-(5,6-dihydroxy-1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2cc(O)c(O)cc12
InChIInChI=1S/C10H9NO3/c1-5(12)7-4-11-8-3-10(14)9(13)2-6(7)8/h2-4,11,13-14H,1H3
InChIKeyOWDCJGATVHPEIW-UHFFFAOYSA-N
XLogP1.78
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone (CID 123321020) is 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone is CC(=O)c1c[nH]c2cc(O)c(O)cc12.
What is the InChIKey of 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone?
The InChIKey is OWDCJGATVHPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-5(12)7-4-11-8-3-10(14)9(13)2-6(7)8/h2-4,11,13-14H,1H3.
What are the key properties of 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone?
1-(5,6-dihydroxy-1H-indol-3-yl)ethanone has a molecular weight of 191.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydroxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 123321020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).