5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one

C18H14ClNO2 — CID 3498015

IUPAC5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
SMILESC=CCOc1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H14ClNO2/c1-2-9-22-14-6-3-12(4-7-14)10-16-15-11-13(19)5-8-17(15)20-18(16)21/h2-8,10-11H,1,9H2,(H,20,21)
InChIKeyNPZNNWYGIDTRFJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.40
Rot. Bonds4

About 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one

5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 3498015) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID3498015
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
SMILESC=CCOc1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H14ClNO2/c1-2-9-22-14-6-3-12(4-7-14)10-16-15-11-13(19)5-8-17(15)20-18(16)21/h2-8,10-11H,1,9H2,(H,20,21)
InChIKeyNPZNNWYGIDTRFJ-UHFFFAOYSA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one (CID 3498015) is 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one is C=CCOc1ccc(C=C2C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is NPZNNWYGIDTRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-2-9-22-14-6-3-12(4-7-14)10-16-15-11-13(19)5-8-17(15)20-18(16)21/h2-8,10-11H,1,9H2,(H,20,21).
What are the key properties of 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one?
5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 311.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 3498015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).