3-formyl-1-(3-methylbutyl)indole-5-carbonitrile

C15H16N2O — CID 156780220

IUPAC3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
SMILESCC(C)CCn1cc(C=O)c2cc(C#N)ccc21
InChIInChI=1S/C15H16N2O/c1-11(2)5-6-17-9-13(10-18)14-7-12(8-16)3-4-15(14)17/h3-4,7,9-11H,5-6H2,1-2H3
InChIKeyFDHCKZYUCIIBEF-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.37
Rot. Bonds4

About 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile

3-formyl-1-(3-methylbutyl)indole-5-carbonitrile (PubChem CID 156780220) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
PubChem CID156780220
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
SMILESCC(C)CCn1cc(C=O)c2cc(C#N)ccc21
InChIInChI=1S/C15H16N2O/c1-11(2)5-6-17-9-13(10-18)14-7-12(8-16)3-4-15(14)17/h3-4,7,9-11H,5-6H2,1-2H3
InChIKeyFDHCKZYUCIIBEF-UHFFFAOYSA-N
XLogP3.37
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.37
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

1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
3-formyl-1-methylphosphanylindole-5-carbonitrile
CID 143239411
1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 142258213
4-[(5-ethoxy-3-formylindol-1-yl)methyl]benzonitrile
CID 110832178
5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
CID 123919152
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile
CID 118447182
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
5-fluoro-1-propylindole-3-carbaldehyde
CID 25219839
1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile
CID 71530691
1-butyl-3-propanoylindole-5-carbonitrile
CID 138453867
3-[(E)-but-1-enyl]-1-methylindole-5-carbonitrile
CID 46211681

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile?
The IUPAC name of 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile (CID 156780220) is 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile.
What is the SMILES notation for 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile?
The canonical SMILES for 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile is CC(C)CCn1cc(C=O)c2cc(C#N)ccc21.
What is the InChIKey of 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile?
The InChIKey is FDHCKZYUCIIBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-11(2)5-6-17-9-13(10-18)14-7-12(8-16)3-4-15(14)17/h3-4,7,9-11H,5-6H2,1-2H3.
What are the key properties of 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile?
3-formyl-1-(3-methylbutyl)indole-5-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-(3-methylbutyl)indole-5-carbonitrile is sourced from PubChem (CID 156780220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).