(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one

C20H22NO7P — CID 59079675

IUPAC(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(P(=O)(OC)OC)ccc32)c(OC)c(OC)c1
InChIInChI=1S/C20H22NO7P/c1-24-13-8-12(19(26-3)18(10-13)25-2)9-16-15-7-6-14(29(23,27-4)28-5)11-17(15)21-20(16)22/h6-11H,1-5H3,(H,21,22)/b16-9-
InChIKeyQSECAMINCAKWLP-SXGWCWSVSA-N
MW419.37 g/mol
LogP3.32
Rot. Bonds7

About (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 59079675) has the molecular formula C20H22NO7P and a molecular weight of 419.37 g/mol. Its IUPAC name is (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID59079675
Molecular FormulaC20H22NO7P
Molecular Weight419.37 g/mol
Exact Mass419.11
IUPAC Name(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(P(=O)(OC)OC)ccc32)c(OC)c(OC)c1
InChIInChI=1S/C20H22NO7P/c1-24-13-8-12(19(26-3)18(10-13)25-2)9-16-15-7-6-14(29(23,27-4)28-5)11-17(15)21-20(16)22/h6-11H,1-5H3,(H,21,22)/b16-9-
InChIKeyQSECAMINCAKWLP-SXGWCWSVSA-N
XLogP3.32
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(4-dimethoxyphosphorylphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 23398029
(3Z)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 59079639
(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 23398065
6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11674249
(3Z)-3-[(2,4-dimethoxy-3-methylphenyl)methylidene]-1H-indol-2-one
CID 126124105
(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile
CID 10042624
5,7-dibromo-3-[(2,3,4-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 57016715
(3E)-3-(1H-indol-4-ylmethylidene)-6-(3-methoxyphenyl)-1H-indol-2-one
CID 58662740
(3Z)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 67357920
7-bromo-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 69453878
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one (CID 59079675) is (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3cc(P(=O)(OC)OC)ccc32)c(OC)c(OC)c1.
What is the InChIKey of (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is QSECAMINCAKWLP-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H22NO7P/c1-24-13-8-12(19(26-3)18(10-13)25-2)9-16-15-7-6-14(29(23,27-4)28-5)11-17(15)21-20(16)22/h6-11H,1-5H3,(H,21,22)/b16-9-.
What are the key properties of (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 419.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 59079675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).