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

C20H16N4 — CID 71568443

IUPAC4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile
SMILESCc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C20H16N4/c1-15-2-5-17-11-19(13-23-9-8-22-14-23)24(20(17)10-15)18-6-3-16(12-21)4-7-18/h2-11,14H,13H2,1H3
InChIKeyJWNWDHMBKHVTGL-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.06
Rot. Bonds3

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

4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile (PubChem CID 71568443) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile
PubChem CID71568443
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile
SMILESCc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C20H16N4/c1-15-2-5-17-11-19(13-23-9-8-22-14-23)24(20(17)10-15)18-6-3-16(12-21)4-7-18/h2-11,14H,13H2,1H3
InChIKeyJWNWDHMBKHVTGL-UHFFFAOYSA-N
XLogP4.06
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile (CID 71568443) is 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile is Cc1ccc2cc(Cn3ccnc3)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile?
The InChIKey is JWNWDHMBKHVTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4/c1-15-2-5-17-11-19(13-23-9-8-22-14-23)24(20(17)10-15)18-6-3-16(12-21)4-7-18/h2-11,14H,13H2,1H3.
What are the key properties of 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile?
4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile has a molecular weight of 312.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile is sourced from PubChem (CID 71568443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).