(3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one

C21H22ClNO3 — CID 90643709

IUPAC(3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OCCC)c1
InChIInChI=1S/C21H22ClNO3/c1-3-9-25-16-7-5-14(20(13-16)26-10-4-2)11-18-17-12-15(22)6-8-19(17)23-21(18)24/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,24)/b18-11+
InChIKeyXSJIWUVNYJFFLV-WOJGMQOQSA-N
MW371.86 g/mol
LogP5.41
Rot. Bonds7

About (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 90643709) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID90643709
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OCCC)c1
InChIInChI=1S/C21H22ClNO3/c1-3-9-25-16-7-5-14(20(13-16)26-10-4-2)11-18-17-12-15(22)6-8-19(17)23-21(18)24/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,24)/b18-11+
InChIKeyXSJIWUVNYJFFLV-WOJGMQOQSA-N
XLogP5.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one (CID 90643709) is (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one is CCCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OCCC)c1.
What is the InChIKey of (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is XSJIWUVNYJFFLV-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-3-9-25-16-7-5-14(20(13-16)26-10-4-2)11-18-17-12-15(22)6-8-19(17)23-21(18)24/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,24)/b18-11+.
What are the key properties of (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 371.86 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2,4-dipropoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 90643709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).