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

C17H12N2O — CID 880868

IUPAC4-[(3-formylindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C17H12N2O/c18-9-13-5-7-14(8-6-13)10-19-11-15(12-20)16-3-1-2-4-17(16)19/h1-8,11-12H,10H2
InChIKeySDRLOLMVFBYXQU-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.37
Rot. Bonds3

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

4-[(3-formylindol-1-yl)methyl]benzonitrile (PubChem CID 880868) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(3-formylindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-formylindol-1-yl)methyl]benzonitrile
PubChem CID880868
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name4-[(3-formylindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C17H12N2O/c18-9-13-5-7-14(8-6-13)10-19-11-15(12-20)16-3-1-2-4-17(16)19/h1-8,11-12H,10H2
InChIKeySDRLOLMVFBYXQU-UHFFFAOYSA-N
XLogP3.37
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
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

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Indole-3-Carboxaldehyde
CID 10256
Jwh 122
CID 44466638
(4-Ethyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 45270396
AM 2201
CID 53393997
(1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 44626619
AM-694
CID 9889172
1-methoxy-1H-indole-3-carbaldehyde
CID 398554
1-((N-Methyl-2-piperidinyl)methyl)-3-(2-iodobenzoyl)-1H-indole
CID 10226340
1H-Indole-3-carboxaldehyde, 1-methyl-2-phenyl-
CID 74468
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 11616723

Frequently Asked Questions

What is the IUPAC name of 4-[(3-formylindol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-formylindol-1-yl)methyl]benzonitrile (CID 880868) is 4-[(3-formylindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-formylindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-formylindol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(3-formylindol-1-yl)methyl]benzonitrile?
The InChIKey is SDRLOLMVFBYXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c18-9-13-5-7-14(8-6-13)10-19-11-15(12-20)16-3-1-2-4-17(16)19/h1-8,11-12H,10H2.
What are the key properties of 4-[(3-formylindol-1-yl)methyl]benzonitrile?
4-[(3-formylindol-1-yl)methyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.37, 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]benzonitrile is sourced from PubChem (CID 880868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).