3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile

C16H9N3O2S — CID 142766487

IUPAC3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
SMILESCOn1c(-c2cccs2)c(C=O)c2cc(C#N)c(C#N)cc21
InChIInChI=1S/C16H9N3O2S/c1-21-19-14-6-11(8-18)10(7-17)5-12(14)13(9-20)16(19)15-3-2-4-22-15/h2-6,9H,1H3
InChIKeyODMFXHHNBIWPGR-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.98
Rot. Bonds3

About 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile

3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile (PubChem CID 142766487) has the molecular formula C16H9N3O2S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
PubChem CID142766487
Molecular FormulaC16H9N3O2S
Molecular Weight307.33 g/mol
Exact Mass307.04
IUPAC Name3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
SMILESCOn1c(-c2cccs2)c(C=O)c2cc(C#N)c(C#N)cc21
InChIInChI=1S/C16H9N3O2S/c1-21-19-14-6-11(8-18)10(7-17)5-12(14)13(9-20)16(19)15-3-2-4-22-15/h2-6,9H,1H3
InChIKeyODMFXHHNBIWPGR-UHFFFAOYSA-N
XLogP2.98
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
The IUPAC name of 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile (CID 142766487) is 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile.
What is the SMILES notation for 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
The canonical SMILES for 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile is COn1c(-c2cccs2)c(C=O)c2cc(C#N)c(C#N)cc21.
What is the InChIKey of 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
The InChIKey is ODMFXHHNBIWPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2S/c1-21-19-14-6-11(8-18)10(7-17)5-12(14)13(9-20)16(19)15-3-2-4-22-15/h2-6,9H,1H3.
What are the key properties of 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile has a molecular weight of 307.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile is sourced from PubChem (CID 142766487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).