N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine

C26H33N7 — CID 22100287

About N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine

N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine (PubChem CID 22100287) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine.

Molecular Properties

• Compound Name: N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine
• PubChem CID: 22100287
• Molecular Formula: C26H33N7
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.28
• IUPAC Name: N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine
• SMILES: CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1CNCc1ccccc1
• InChI: InChI=1S/C26H33N7/c1-31-12-13-32(18-24(31)17-27-15-21-6-3-2-4-7-21)11-5-8-22-16-28-26-10-9-23(14-25(22)26)33-19-29-30-20-33/h2-4,6-7,9-10,14,16,19-20,24,27-28H,5,8,11-13,15,17-18H2,1H3
• InChIKey: VAFGAOYVYKUUGX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 65.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine (CID 22100287) is N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine.

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

The canonical SMILES for N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine is CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1CNCc1ccccc1.

What is the InChIKey of N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine?

The InChIKey is VAFGAOYVYKUUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-31-12-13-32(18-24(31)17-27-15-21-6-3-2-4-7-21)11-5-8-22-16-28-26-10-9-23(14-25(22)26)33-19-29-30-20-33/h2-4,6-7,9-10,14,16,19-20,24,27-28H,5,8,11-13,15,17-18H2,1H3.

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

N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine has a molecular weight of 443.60 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine is sourced from PubChem (CID 22100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).