1-ethyl-3-formylindole-5-carbonitrile

C12H10N2O — CID 53415945

IUPAC1-ethyl-3-formylindole-5-carbonitrile
SMILESCCn1cc(C=O)c2cc(C#N)ccc21
InChIInChI=1S/C12H10N2O/c1-2-14-7-10(8-15)11-5-9(6-13)3-4-12(11)14/h3-5,7-8H,2H2,1H3
InChIKeyXNUSVYQABNFKAE-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.35
Rot. Bonds2

About 1-ethyl-3-formylindole-5-carbonitrile

1-ethyl-3-formylindole-5-carbonitrile (PubChem CID 53415945) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-ethyl-3-formylindole-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-formylindole-5-carbonitrile
PubChem CID53415945
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name1-ethyl-3-formylindole-5-carbonitrile
SMILESCCn1cc(C=O)c2cc(C#N)ccc21
InChIInChI=1S/C12H10N2O/c1-2-14-7-10(8-15)11-5-9(6-13)3-4-12(11)14/h3-5,7-8H,2H2,1H3
InChIKeyXNUSVYQABNFKAE-UHFFFAOYSA-N
XLogP2.35
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
CID 156780220
4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
CID 110832178
3-formyl-1-methylphosphanylindole-5-carbonitrile
CID 143239411
1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile
CID 71530691
3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
CID 46211681
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
5-fluoro-1-propylindole-3-carbaldehyde
CID 25219839
1-ethyl-2-formylindole-5-carbonitrile
CID 139469663
N-(4-cyanophenyl)-2-(3-formylindol-1-yl)acetamide
CID 4171162
1-ethyl-5-morpholin-4-ylsulfonylindole-3-carbaldehyde
CID 4166421

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-formylindole-5-carbonitrile?
The IUPAC name of 1-ethyl-3-formylindole-5-carbonitrile (CID 53415945) is 1-ethyl-3-formylindole-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-formylindole-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-formylindole-5-carbonitrile is CCn1cc(C=O)c2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-3-formylindole-5-carbonitrile?
The InChIKey is XNUSVYQABNFKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-2-14-7-10(8-15)11-5-9(6-13)3-4-12(11)14/h3-5,7-8H,2H2,1H3.
What are the key properties of 1-ethyl-3-formylindole-5-carbonitrile?
1-ethyl-3-formylindole-5-carbonitrile has a molecular weight of 198.22 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-formylindole-5-carbonitrile is sourced from PubChem (CID 53415945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).