4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile

C26H29N7 — CID 18975330

About 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile

4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 18975330) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
• PubChem CID: 18975330
• Molecular Formula: C26H29N7
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.25
• IUPAC Name: 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
• SMILES: N#Cc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
• InChI: InChI=1S/C26H29N7/c27-17-22-5-3-21(4-6-22)9-11-32-14-12-31(13-15-32)10-1-2-23-18-28-26-8-7-24(16-25(23)26)33-19-29-30-20-33/h3-8,16,18-20,28H,1-2,9-15H2
• InChIKey: BXWKYSOBSBRURW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 76.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile (CID 18975330) is 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile is N#Cc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1.

What is the InChIKey of 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile?

The InChIKey is BXWKYSOBSBRURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7/c27-17-22-5-3-21(4-6-22)9-11-32-14-12-31(13-15-32)10-1-2-23-18-28-26-8-7-24(16-25(23)26)33-19-29-30-20-33/h3-8,16,18-20,28H,1-2,9-15H2.

What are the key properties of 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile?

4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 439.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 18975330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).