(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

C17H19N2O4P — CID 23398065

IUPAC(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOP(=O)(OC)c1ccc2c(c1)NC(=O)/C2=C/c1[nH]c(C)cc1C
InChIInChI=1S/C17H19N2O4P/c1-10-7-11(2)18-15(10)9-14-13-6-5-12(24(21,22-3)23-4)8-16(13)19-17(14)20/h5-9,18H,1-4H3,(H,19,20)/b14-9+
InChIKeyNZIVCMSLSBPYHJ-NTEUORMPSA-N
MW346.32 g/mol
LogP3.24
Rot. Bonds4

About (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 23398065) has the molecular formula C17H19N2O4P and a molecular weight of 346.32 g/mol. Its IUPAC name is (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID23398065
Molecular FormulaC17H19N2O4P
Molecular Weight346.32 g/mol
Exact Mass346.11
IUPAC Name(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCOP(=O)(OC)c1ccc2c(c1)NC(=O)/C2=C/c1[nH]c(C)cc1C
InChIInChI=1S/C17H19N2O4P/c1-10-7-11(2)18-15(10)9-14-13-6-5-12(24(21,22-3)23-4)8-16(13)19-17(14)20/h5-9,18H,1-4H3,(H,19,20)/b14-9+
InChIKeyNZIVCMSLSBPYHJ-NTEUORMPSA-N
XLogP3.24
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 59079639
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-hydroxy-1H-indol-2-one
CID 16725932
(3Z)-3-[(4-dimethoxyphosphorylphenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 23398029
(3Z)-6-dimethoxyphosphoryl-3-[(2,3,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 59079675
(3E)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 5353977
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one
CID 140699759
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123922111
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-carboximidamide
CID 57273130
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-imidazo[1,2-a]pyridin-3-yl-1H-indol-2-one
CID 118696374
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-methoxy-2-pyridinyl)-1H-indol-2-one
CID 118696359
(3Z)-4-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 143515088

Frequently Asked Questions

What is the IUPAC name of (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one (CID 23398065) is (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is COP(=O)(OC)c1ccc2c(c1)NC(=O)/C2=C/c1[nH]c(C)cc1C.
What is the InChIKey of (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is NZIVCMSLSBPYHJ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H19N2O4P/c1-10-7-11(2)18-15(10)9-14-13-6-5-12(24(21,22-3)23-4)8-16(13)19-17(14)20/h5-9,18H,1-4H3,(H,19,20)/b14-9+.
What are the key properties of (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one?
(3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 346.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-dimethoxyphosphoryl-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 23398065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).