4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide

C21H25ClN6O3 — CID 110085668

About 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide

4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide (PubChem CID 110085668) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide
• PubChem CID: 110085668
• Molecular Formula: C21H25ClN6O3
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.17
• IUPAC Name: 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide
• SMILES: Cc1nonc1CNC(=O)C1CN(C(=O)Cc2c(C)[nH]c3ccc(Cl)cc23)CCN1C
• InChI: InChI=1S/C21H25ClN6O3/c1-12-15(16-8-14(22)4-5-17(16)24-12)9-20(29)28-7-6-27(3)19(11-28)21(30)23-10-18-13(2)25-31-26-18/h4-5,8,19,24H,6-7,9-11H2,1-3H3,(H,23,30)
• InChIKey: QPTKKYMKJITRIK-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide?

The IUPAC name of 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide (CID 110085668) is 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide.

What is the SMILES notation for 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide?

The canonical SMILES for 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide is Cc1nonc1CNC(=O)C1CN(C(=O)Cc2c(C)[nH]c3ccc(Cl)cc23)CCN1C.

What is the InChIKey of 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide?

The InChIKey is QPTKKYMKJITRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-12-15(16-8-14(22)4-5-17(16)24-12)9-20(29)28-7-6-27(3)19(11-28)21(30)23-10-18-13(2)25-31-26-18/h4-5,8,19,24H,6-7,9-11H2,1-3H3,(H,23,30).

What are the key properties of 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide?

4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-chloro-2-methyl-1H-indol-3-yl)acetyl]-1-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 110085668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).