5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one

C14H19BrNO5P — CID 2897685

IUPAC5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one
SMILESCC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C14H19BrNO5P/c1-8(2)20-22(19,21-9(3)4)14(18)11-7-10(15)5-6-12(11)16-13(14)17/h5-9,18H,1-4H3,(H,16,17)
InChIKeyMSYZHUKRNROFQM-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.59
Rot. Bonds5

About 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one

5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one (PubChem CID 2897685) has the molecular formula C14H19BrNO5P and a molecular weight of 392.19 g/mol. Its IUPAC name is 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one
PubChem CID2897685
Molecular FormulaC14H19BrNO5P
Molecular Weight392.19 g/mol
Exact Mass391.02
IUPAC Name5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one
SMILESCC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C14H19BrNO5P/c1-8(2)20-22(19,21-9(3)4)14(18)11-7-10(15)5-6-12(11)16-13(14)17/h5-9,18H,1-4H3,(H,16,17)
InChIKeyMSYZHUKRNROFQM-UHFFFAOYSA-N
XLogP3.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.59
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 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one?
The IUPAC name of 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one (CID 2897685) is 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one is CC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one?
The InChIKey is MSYZHUKRNROFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrNO5P/c1-8(2)20-22(19,21-9(3)4)14(18)11-7-10(15)5-6-12(11)16-13(14)17/h5-9,18H,1-4H3,(H,16,17).
What are the key properties of 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one?
5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one has a molecular weight of 392.19 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-di(propan-2-yloxy)phosphoryl-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2897685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).