(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one

C23H23ClN2O4 — CID 21370138

IUPAC(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C23H23ClN2O4/c1-2-29-21-12-15(5-8-20(21)30-14-22(27)26-9-3-4-10-26)11-18-17-7-6-16(24)13-19(17)25-23(18)28/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,25,28)/b18-11+
InChIKeyUUOGYKAKARISRA-WOJGMQOQSA-N
MW426.90 g/mol
LogP4.23
Rot. Bonds6

About (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 21370138) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID21370138
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C23H23ClN2O4/c1-2-29-21-12-15(5-8-20(21)30-14-22(27)26-9-3-4-10-26)11-18-17-7-6-16(24)13-19(17)25-23(18)28/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,25,28)/b18-11+
InChIKeyUUOGYKAKARISRA-WOJGMQOQSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one (CID 21370138) is (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one is CCOc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is UUOGYKAKARISRA-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-2-29-21-12-15(5-8-20(21)30-14-22(27)26-9-3-4-10-26)11-18-17-7-6-16(24)13-19(17)25-23(18)28/h5-8,11-13H,2-4,9-10,14H2,1H3,(H,25,28)/b18-11+.
What are the key properties of (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 426.90 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).