3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

C22H28N6O — CID 92625414

About 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 92625414) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 92625414
• Molecular Formula: C22H28N6O
• Molecular Weight: 392.51 g/mol
• Exact Mass: 392.23
• IUPAC Name: 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
• SMILES: CN1CCC(c2nnc3n2CCN(C(=O)CCc2c[nH]c4ccccc24)C3)CC1
• InChI: InChI=1S/C22H28N6O/c1-26-10-8-16(9-11-26)22-25-24-20-15-27(12-13-28(20)22)21(29)7-6-17-14-23-19-5-3-2-4-18(17)19/h2-5,14,16,23H,6-13,15H2,1H3
• InChIKey: JWMOUAKQBQYJRC-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.51
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 92625414) is 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is CN1CCC(c2nnc3n2CCN(C(=O)CCc2c[nH]c4ccccc24)C3)CC1.

What is the InChIKey of 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?

The InChIKey is JWMOUAKQBQYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-26-10-8-16(9-11-26)22-25-24-20-15-27(12-13-28(20)22)21(29)7-6-17-14-23-19-5-3-2-4-18(17)19/h2-5,14,16,23H,6-13,15H2,1H3.

What are the key properties of 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?

3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 392.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-1-[3-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 92625414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).