3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one

C12H16NO5P — CID 2881738

IUPAC3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one
SMILESCCOP(=O)(OCC)C1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C12H16NO5P/c1-3-17-19(16,18-4-2)12(15)9-7-5-6-8-10(9)13-11(12)14/h5-8,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyBXIJPYSMEQLHGD-UHFFFAOYSA-N
MW285.24 g/mol
LogP2.05
Rot. Bonds5

About 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one

3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one (PubChem CID 2881738) has the molecular formula C12H16NO5P and a molecular weight of 285.24 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one
PubChem CID2881738
Molecular FormulaC12H16NO5P
Molecular Weight285.24 g/mol
Exact Mass285.08
IUPAC Name3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one
SMILESCCOP(=O)(OCC)C1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C12H16NO5P/c1-3-17-19(16,18-4-2)12(15)9-7-5-6-8-10(9)13-11(12)14/h5-8,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyBXIJPYSMEQLHGD-UHFFFAOYSA-N
XLogP2.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one (CID 2881738) is 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one is CCOP(=O)(OCC)C1(O)C(=O)Nc2ccccc21.
What is the InChIKey of 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
The InChIKey is BXIJPYSMEQLHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO5P/c1-3-17-19(16,18-4-2)12(15)9-7-5-6-8-10(9)13-11(12)14/h5-8,15H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one?
3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one has a molecular weight of 285.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2881738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).