2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile

C16H12N2OS — CID 75305823

IUPAC2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile
SMILESCOc1ccc2[nH]cc(C(C#N)=Cc3ccsc3)c2c1
InChIInChI=1S/C16H12N2OS/c1-19-13-2-3-16-14(7-13)15(9-18-16)12(8-17)6-11-4-5-20-10-11/h2-7,9-10,18H,1H3
InChIKeyVDSOIZZUYYTYIN-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.30
Rot. Bonds3

About 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile

2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile (PubChem CID 75305823) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile
PubChem CID75305823
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile
SMILESCOc1ccc2[nH]cc(C(C#N)=Cc3ccsc3)c2c1
InChIInChI=1S/C16H12N2OS/c1-19-13-2-3-16-14(7-13)15(9-18-16)12(8-17)6-11-4-5-20-10-11/h2-7,9-10,18H,1H3
InChIKeyVDSOIZZUYYTYIN-UHFFFAOYSA-N
XLogP4.30
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile (CID 75305823) is 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile is COc1ccc2[nH]cc(C(C#N)=Cc3ccsc3)c2c1.
What is the InChIKey of 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile?
The InChIKey is VDSOIZZUYYTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-19-13-2-3-16-14(7-13)15(9-18-16)12(8-17)6-11-4-5-20-10-11/h2-7,9-10,18H,1H3.
What are the key properties of 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile?
2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile has a molecular weight of 280.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1H-indol-3-yl)-3-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 75305823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).