3-(3-formylindol-1-yl)propanenitrile

C12H10N2O — CID 2063458

IUPAC3-(3-formylindol-1-yl)propanenitrile
SMILESN#CCCn1cc(C=O)c2ccccc21
InChIInChI=1S/C12H10N2O/c13-6-3-7-14-8-10(9-15)11-4-1-2-5-12(11)14/h1-2,4-5,8-9H,3,7H2
InChIKeyUTWRGCLFZOWWSI-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.37
Rot. Bonds3

About 3-(3-formylindol-1-yl)propanenitrile

3-(3-formylindol-1-yl)propanenitrile (PubChem CID 2063458) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(3-formylindol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-formylindol-1-yl)propanenitrile
PubChem CID2063458
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-(3-formylindol-1-yl)propanenitrile
SMILESN#CCCn1cc(C=O)c2ccccc21
InChIInChI=1S/C12H10N2O/c13-6-3-7-14-8-10(9-15)11-4-1-2-5-12(11)14/h1-2,4-5,8-9H,3,7H2
InChIKeyUTWRGCLFZOWWSI-UHFFFAOYSA-N
XLogP2.37
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-formylindol-1-yl)propanenitrile?
The IUPAC name of 3-(3-formylindol-1-yl)propanenitrile (CID 2063458) is 3-(3-formylindol-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-formylindol-1-yl)propanenitrile?
The canonical SMILES for 3-(3-formylindol-1-yl)propanenitrile is N#CCCn1cc(C=O)c2ccccc21.
What is the InChIKey of 3-(3-formylindol-1-yl)propanenitrile?
The InChIKey is UTWRGCLFZOWWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c13-6-3-7-14-8-10(9-15)11-4-1-2-5-12(11)14/h1-2,4-5,8-9H,3,7H2.
What are the key properties of 3-(3-formylindol-1-yl)propanenitrile?
3-(3-formylindol-1-yl)propanenitrile has a molecular weight of 198.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formylindol-1-yl)propanenitrile is sourced from PubChem (CID 2063458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).