5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one

C19H19Cl2N2O4P — CID 135441051

IUPAC5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one
SMILESCCOP(=O)(OCC)C(N=C1C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccccc1
InChIInChI=1S/C19H19Cl2N2O4P/c1-3-26-28(25,27-4-2)19(12-8-6-5-7-9-12)23-17-14-10-13(20)11-15(21)16(14)22-18(17)24/h5-11,19H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyBYJPWIHVDMIWIB-UHFFFAOYSA-N
MW441.25 g/mol
LogP5.70
Rot. Bonds7

About 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one

5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one (PubChem CID 135441051) has the molecular formula C19H19Cl2N2O4P and a molecular weight of 441.25 g/mol. Its IUPAC name is 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one
PubChem CID135441051
Molecular FormulaC19H19Cl2N2O4P
Molecular Weight441.25 g/mol
Exact Mass440.05
IUPAC Name5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one
SMILESCCOP(=O)(OCC)C(N=C1C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccccc1
InChIInChI=1S/C19H19Cl2N2O4P/c1-3-26-28(25,27-4-2)19(12-8-6-5-7-9-12)23-17-14-10-13(20)11-15(21)16(14)22-18(17)24/h5-11,19H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyBYJPWIHVDMIWIB-UHFFFAOYSA-N
XLogP5.70
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.25
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one?
The IUPAC name of 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one (CID 135441051) is 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one.
What is the SMILES notation for 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one?
The canonical SMILES for 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one is CCOP(=O)(OCC)C(N=C1C(=O)Nc2c(Cl)cc(Cl)cc21)c1ccccc1.
What is the InChIKey of 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one?
The InChIKey is BYJPWIHVDMIWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N2O4P/c1-3-26-28(25,27-4-2)19(12-8-6-5-7-9-12)23-17-14-10-13(20)11-15(21)16(14)22-18(17)24/h5-11,19H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one?
5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one has a molecular weight of 441.25 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-[diethoxyphosphoryl(phenyl)methyl]imino-1H-indol-2-one is sourced from PubChem (CID 135441051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).