3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one

C21H17NO3S — CID 54352801

IUPAC3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3ccccc32)c(-c2cccs2)cc1OC
InChIInChI=1S/C21H17NO3S/c1-24-18-11-13(15(12-19(18)25-2)20-8-5-9-26-20)10-16-14-6-3-4-7-17(14)22-21(16)23/h3-12H,1-2H3,(H,22,23)
InChIKeyUGYJYHZSRGMFCW-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.93
Rot. Bonds4

About 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one

3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one (PubChem CID 54352801) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one
PubChem CID54352801
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(C=C2C(=O)Nc3ccccc32)c(-c2cccs2)cc1OC
InChIInChI=1S/C21H17NO3S/c1-24-18-11-13(15(12-19(18)25-2)20-8-5-9-26-20)10-16-14-6-3-4-7-17(14)22-21(16)23/h3-12H,1-2H3,(H,22,23)
InChIKeyUGYJYHZSRGMFCW-UHFFFAOYSA-N
XLogP4.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.93
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 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one (CID 54352801) is 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one is COc1cc(C=C2C(=O)Nc3ccccc32)c(-c2cccs2)cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one?
The InChIKey is UGYJYHZSRGMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-24-18-11-13(15(12-19(18)25-2)20-8-5-9-26-20)10-16-14-6-3-4-7-17(14)22-21(16)23/h3-12H,1-2H3,(H,22,23).
What are the key properties of 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one?
3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one has a molecular weight of 363.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-thiophen-2-ylphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 54352801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).