2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile

C20H16N4 — CID 23456707

IUPAC2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21
InChIInChI=1S/C20H16N4/c21-11-16-5-1-2-6-17(16)13-24-14-18(12-23-10-9-22-15-23)19-7-3-4-8-20(19)24/h1-10,14-15H,12-13H2
InChIKeyHRUJURLQFAQBMC-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.81
Rot. Bonds4

About 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile

2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile (PubChem CID 23456707) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
PubChem CID23456707
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21
InChIInChI=1S/C20H16N4/c21-11-16-5-1-2-6-17(16)13-24-14-18(12-23-10-9-22-15-23)19-7-3-4-8-20(19)24/h1-10,14-15H,12-13H2
InChIKeyHRUJURLQFAQBMC-UHFFFAOYSA-N
XLogP3.81
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(imidazol-1-ylmethyl)indole
CID 10062599
2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 60695143
1-(3-imidazol-1-ylpropyl)indole-4-carbonitrile
CID 107919030
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
2-[(3-butanoylindol-1-yl)methyl]benzonitrile
CID 3392442
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
2-cyano-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 5424462
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
N-[1-(1-ethylindol-3-yl)propan-2-yl]-2-(imidazol-1-ylmethyl)benzamide
CID 46957121
(E)-but-2-enedioic acid;2-[3-[3-(imidazol-1-ylmethyl)indol-1-yl]propyl]isoindole-1,3-dione
CID 23456724
2-[[3-(aminomethyl)indol-1-yl]methyl]-4-fluorobenzonitrile
CID 107906645

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile (CID 23456707) is 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21.
What is the InChIKey of 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile?
The InChIKey is HRUJURLQFAQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4/c21-11-16-5-1-2-6-17(16)13-24-14-18(12-23-10-9-22-15-23)19-7-3-4-8-20(19)24/h1-10,14-15H,12-13H2.
What are the key properties of 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile?
2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile has a molecular weight of 312.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(imidazol-1-ylmethyl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23456707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).