(3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one

C17H23N2O5P — CID 23398043

IUPAC(3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one
SMILESCOC1CCCN1/C=C1/C(=O)Nc2cc(C)cc(P(=O)(OC)OC)c21
InChIInChI=1S/C17H23N2O5P/c1-11-8-13-16(14(9-11)25(21,23-3)24-4)12(17(20)18-13)10-19-7-5-6-15(19)22-2/h8-10,15H,5-7H2,1-4H3,(H,18,20)/b12-10+
InChIKeyVENWGOGXUHDJGQ-ZRDIBKRKSA-N
MW366.35 g/mol
LogP2.47
Rot. Bonds5

About (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one

(3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one (PubChem CID 23398043) has the molecular formula C17H23N2O5P and a molecular weight of 366.35 g/mol. Its IUPAC name is (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one
PubChem CID23398043
Molecular FormulaC17H23N2O5P
Molecular Weight366.35 g/mol
Exact Mass366.13
IUPAC Name(3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one
SMILESCOC1CCCN1/C=C1/C(=O)Nc2cc(C)cc(P(=O)(OC)OC)c21
InChIInChI=1S/C17H23N2O5P/c1-11-8-13-16(14(9-11)25(21,23-3)24-4)12(17(20)18-13)10-19-7-5-6-15(19)22-2/h8-10,15H,5-7H2,1-4H3,(H,18,20)/b12-10+
InChIKeyVENWGOGXUHDJGQ-ZRDIBKRKSA-N
XLogP2.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one?
The IUPAC name of (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one (CID 23398043) is (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one is COC1CCCN1/C=C1/C(=O)Nc2cc(C)cc(P(=O)(OC)OC)c21.
What is the InChIKey of (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one?
The InChIKey is VENWGOGXUHDJGQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H23N2O5P/c1-11-8-13-16(14(9-11)25(21,23-3)24-4)12(17(20)18-13)10-19-7-5-6-15(19)22-2/h8-10,15H,5-7H2,1-4H3,(H,18,20)/b12-10+.
What are the key properties of (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one?
(3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one has a molecular weight of 366.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-dimethoxyphosphoryl-3-[(2-methoxypyrrolidin-1-yl)methylidene]-6-methyl-1H-indol-2-one is sourced from PubChem (CID 23398043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).