1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone

C11H11NO2 — CID 82404714

IUPAC1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone
SMILESCC(=O)c1[nH]c2cc(O)ccc2c1C
InChIInChI=1S/C11H11NO2/c1-6-9-4-3-8(14)5-10(9)12-11(6)7(2)13/h3-5,12,14H,1-2H3
InChIKeyXXTWVODVWFBJHI-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.38
Rot. Bonds1

About 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone

1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone (PubChem CID 82404714) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone.

Molecular Properties

Compound Name1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone
PubChem CID82404714
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone
SMILESCC(=O)c1[nH]c2cc(O)ccc2c1C
InChIInChI=1S/C11H11NO2/c1-6-9-4-3-8(14)5-10(9)12-11(6)7(2)13/h3-5,12,14H,1-2H3
InChIKeyXXTWVODVWFBJHI-UHFFFAOYSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone?
The IUPAC name of 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone (CID 82404714) is 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone.
What is the SMILES notation for 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone?
The canonical SMILES for 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone is CC(=O)c1[nH]c2cc(O)ccc2c1C.
What is the InChIKey of 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone?
The InChIKey is XXTWVODVWFBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-6-9-4-3-8(14)5-10(9)12-11(6)7(2)13/h3-5,12,14H,1-2H3.
What are the key properties of 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone?
1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone has a molecular weight of 189.21 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone is sourced from PubChem (CID 82404714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).