1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione

C21H15NO2S — CID 73350968

IUPAC1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
InChIInChI=1S/C21H15NO2S/c23-20(21(24)19-11-6-12-25-19)17-14-22(13-15-7-2-1-3-8-15)18-10-5-4-9-16(17)18/h1-12,14H,13H2
InChIKeyQOBRGTDQFMFYEQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.82
Rot. Bonds5

About 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione

1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione (PubChem CID 73350968) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione
PubChem CID73350968
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1
InChIInChI=1S/C21H15NO2S/c23-20(21(24)19-11-6-12-25-19)17-14-22(13-15-7-2-1-3-8-15)18-10-5-4-9-16(17)18/h1-12,14H,13H2
InChIKeyQOBRGTDQFMFYEQ-UHFFFAOYSA-N
XLogP4.82
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione?
The IUPAC name of 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione (CID 73350968) is 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione.
What is the SMILES notation for 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione?
The canonical SMILES for 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione is O=C(C(=O)c1cn(Cc2ccccc2)c2ccccc12)c1cccs1.
What is the InChIKey of 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione?
The InChIKey is QOBRGTDQFMFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c23-20(21(24)19-11-6-12-25-19)17-14-22(13-15-7-2-1-3-8-15)18-10-5-4-9-16(17)18/h1-12,14H,13H2.
What are the key properties of 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione?
1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione has a molecular weight of 345.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-3-yl)-2-thiophen-2-ylethane-1,2-dione is sourced from PubChem (CID 73350968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).