2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole

C16H17N2O+ — CID 146605291

IUPAC2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole
SMILESCC(C)n1c(-c2ccc[n+](O)c2)cc2ccccc21
InChIInChI=1S/C16H17N2O/c1-12(2)18-15-8-4-3-6-13(15)10-16(18)14-7-5-9-17(19)11-14/h3-12,19H,1-2H3/q+1
InChIKeyKFUMZEPUAYZUJE-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.41
Rot. Bonds2

About 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole

2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole (PubChem CID 146605291) has the molecular formula C16H17N2O+ and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole.

Molecular Properties

Compound Name2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole
PubChem CID146605291
Molecular FormulaC16H17N2O+
Molecular Weight253.33 g/mol
Exact Mass253.13
IUPAC Name2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole
SMILESCC(C)n1c(-c2ccc[n+](O)c2)cc2ccccc21
InChIInChI=1S/C16H17N2O/c1-12(2)18-15-8-4-3-6-13(15)10-16(18)14-7-5-9-17(19)11-14/h3-12,19H,1-2H3/q+1
InChIKeyKFUMZEPUAYZUJE-UHFFFAOYSA-N
XLogP3.41
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole?
The IUPAC name of 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole (CID 146605291) is 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole.
What is the SMILES notation for 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole?
The canonical SMILES for 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole is CC(C)n1c(-c2ccc[n+](O)c2)cc2ccccc21.
What is the InChIKey of 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole?
The InChIKey is KFUMZEPUAYZUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O/c1-12(2)18-15-8-4-3-6-13(15)10-16(18)14-7-5-9-17(19)11-14/h3-12,19H,1-2H3/q+1.
What are the key properties of 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole?
2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole has a molecular weight of 253.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypyridin-1-ium-3-yl)-1-propan-2-ylindole is sourced from PubChem (CID 146605291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).