4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile

C20H16N4O — CID 71568447

IUPAC4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile
SMILESCOc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C20H16N4O/c1-25-19-7-4-16-10-18(13-23-9-8-22-14-23)24(20(16)11-19)17-5-2-15(12-21)3-6-17/h2-11,14H,13H2,1H3
InChIKeySLLLBZSXWRZRFB-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.76
Rot. Bonds4

About 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile

4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile (PubChem CID 71568447) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile
PubChem CID71568447
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile
SMILESCOc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C20H16N4O/c1-25-19-7-4-16-10-18(13-23-9-8-22-14-23)24(20(16)11-19)17-5-2-15(12-21)3-6-17/h2-11,14H,13H2,1H3
InChIKeySLLLBZSXWRZRFB-UHFFFAOYSA-N
XLogP3.76
TPSA55.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile (CID 71568447) is 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile is COc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile?
The InChIKey is SLLLBZSXWRZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-25-19-7-4-16-10-18(13-23-9-8-22-14-23)24(20(16)11-19)17-5-2-15(12-21)3-6-17/h2-11,14H,13H2,1H3.
What are the key properties of 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile?
4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile has a molecular weight of 328.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(imidazol-1-ylmethyl)-6-methoxyindol-1-yl]benzonitrile is sourced from PubChem (CID 71568447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).