1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone

C13H16NO3+ — CID 10036961

IUPAC1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(C)(O)C(C)=[N+]2C(C)=O
InChIInChI=1S/C13H16NO3/c1-8-13(3,16)11-7-10(17-4)5-6-12(11)14(8)9(2)15/h5-7,16H,1-4H3/q+1
InChIKeyPLKDTWBMWJGNFU-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.57
Rot. Bonds1

About 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone

1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone (PubChem CID 10036961) has the molecular formula C13H16NO3+ and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone
PubChem CID10036961
Molecular FormulaC13H16NO3+
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(C)(O)C(C)=[N+]2C(C)=O
InChIInChI=1S/C13H16NO3/c1-8-13(3,16)11-7-10(17-4)5-6-12(11)14(8)9(2)15/h5-7,16H,1-4H3/q+1
InChIKeyPLKDTWBMWJGNFU-UHFFFAOYSA-N
XLogP1.57
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone (CID 10036961) is 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone is COc1ccc2c(c1)C(C)(O)C(C)=[N+]2C(C)=O.
What is the InChIKey of 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone?
The InChIKey is PLKDTWBMWJGNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO3/c1-8-13(3,16)11-7-10(17-4)5-6-12(11)14(8)9(2)15/h5-7,16H,1-4H3/q+1.
What are the key properties of 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone?
1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone has a molecular weight of 234.27 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-5-methoxy-2,3-dimethylindol-1-ium-1-yl)ethanone is sourced from PubChem (CID 10036961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).