4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile

C18H14N2O — CID 114484983

IUPAC4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cc(C=O)c2ccccc21
InChIInChI=1S/C18H14N2O/c1-13-8-14(9-19)6-7-15(13)10-20-11-16(12-21)17-4-2-3-5-18(17)20/h2-8,11-12H,10H2,1H3
InChIKeySKRSTNJLQMKCSE-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.68
Rot. Bonds3

About 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile

4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114484983) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114484983
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cc(C=O)c2ccccc21
InChIInChI=1S/C18H14N2O/c1-13-8-14(9-19)6-7-15(13)10-20-11-16(12-21)17-4-2-3-5-18(17)20/h2-8,11-12H,10H2,1H3
InChIKeySKRSTNJLQMKCSE-UHFFFAOYSA-N
XLogP3.68
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carbaldehyde
CID 114346607
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 114851412
4-[[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-3-methylbenzonitrile
CID 114485000
N-(4-cyanophenyl)-2-(3-formylindol-1-yl)acetamide
CID 4171162
3-fluoro-4-[(3-formylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzonitrile
CID 66415245
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
1-[(2,3-dichlorophenyl)methyl]indole-3-carbaldehyde
CID 107307208
1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde
CID 18973324
3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
CID 156780220
1-[(2,5-dimethylphenyl)methyl]indole-3-carbonitrile
CID 82090203

Frequently Asked Questions

What is the IUPAC name of 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile (CID 114484983) is 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cc(C=O)c2ccccc21.
What is the InChIKey of 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is SKRSTNJLQMKCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-13-8-14(9-19)6-7-15(13)10-20-11-16(12-21)17-4-2-3-5-18(17)20/h2-8,11-12H,10H2,1H3.
What are the key properties of 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile?
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).