3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile

C17H11ClN2O — CID 102911207

IUPAC3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3ccc(C=O)cc32)c(Cl)c1
InChIInChI=1S/C17H11ClN2O/c18-16-7-12(9-19)1-4-15(16)10-20-6-5-14-3-2-13(11-21)8-17(14)20/h1-8,11H,10H2
InChIKeySLNHYXWECZRJCI-UHFFFAOYSA-N
MW294.74 g/mol
LogP4.03
Rot. Bonds3

About 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile

3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile (PubChem CID 102911207) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
PubChem CID102911207
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC Name3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3ccc(C=O)cc32)c(Cl)c1
InChIInChI=1S/C17H11ClN2O/c18-16-7-12(9-19)1-4-15(16)10-20-6-5-14-3-2-13(11-21)8-17(14)20/h1-8,11H,10H2
InChIKeySLNHYXWECZRJCI-UHFFFAOYSA-N
XLogP4.03
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 54.03
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-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carbaldehyde
CID 103047362
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
CID 102915523
1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918981
3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
CID 102670424
1-[(4-hydroxyphenyl)methyl]indole-6-carbaldehyde
CID 102911304
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
1-[(4-chloro-2-fluorophenyl)methyl]indole-5-carbaldehyde
CID 102910413
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977
1-(pyridin-4-ylmethyl)indole-6-carbonitrile
CID 107916985

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile (CID 102911207) is 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccc3ccc(C=O)cc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile?
The InChIKey is SLNHYXWECZRJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-16-7-12(9-19)1-4-15(16)10-20-6-5-14-3-2-13(11-21)8-17(14)20/h1-8,11H,10H2.
What are the key properties of 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile?
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile has a molecular weight of 294.74 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102911207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).