(2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one

C21H15NO2S — CID 171358433

IUPAC(2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2cccc(-c3ccsc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C21H15NO2S/c1-14(23)22-19-8-3-2-7-18(19)21(24)20(22)12-15-5-4-6-16(11-15)17-9-10-25-13-17/h2-13H,1H3/b20-12+
InChIKeyOIWGHHQBJQQDPM-UDWIEESQSA-N
MW345.42 g/mol
LogP5.01
Rot. Bonds2

About (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one

(2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one (PubChem CID 171358433) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one.

Molecular Properties

Compound Name(2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one
PubChem CID171358433
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name(2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one
SMILESCC(=O)N1/C(=C/c2cccc(-c3ccsc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C21H15NO2S/c1-14(23)22-19-8-3-2-7-18(19)21(24)20(22)12-15-5-4-6-16(11-15)17-9-10-25-13-17/h2-13H,1H3/b20-12+
InChIKeyOIWGHHQBJQQDPM-UDWIEESQSA-N
XLogP5.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one?
The IUPAC name of (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one (CID 171358433) is (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one.
What is the SMILES notation for (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one?
The canonical SMILES for (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one is CC(=O)N1/C(=C/c2cccc(-c3ccsc3)c2)C(=O)c2ccccc21.
What is the InChIKey of (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one?
The InChIKey is OIWGHHQBJQQDPM-UDWIEESQSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-14(23)22-19-8-3-2-7-18(19)21(24)20(22)12-15-5-4-6-16(11-15)17-9-10-25-13-17/h2-13H,1H3/b20-12+.
What are the key properties of (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one?
(2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one has a molecular weight of 345.42 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-acetyl-2-[(3-thiophen-3-ylphenyl)methylidene]indol-3-one is sourced from PubChem (CID 171358433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).