N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C25H28N6OS — CID 46574397

About N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 46574397) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• PubChem CID: 46574397
• Molecular Formula: C25H28N6OS
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.20
• IUPAC Name: N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
• SMILES: CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(N4CCCC4)cc3C)nc21
• InChI: InChI=1S/C25H28N6OS/c1-3-12-31-21-9-5-4-8-19(21)23-24(31)27-25(29-28-23)33-16-22(32)26-20-11-10-18(15-17(20)2)30-13-6-7-14-30/h4-5,8-11,15H,3,6-7,12-14,16H2,1-2H3,(H,26,32)
• InChIKey: CHLLXUMCFRGSTB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 46574397) is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(N4CCCC4)cc3C)nc21.

What is the InChIKey of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

The InChIKey is CHLLXUMCFRGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-3-12-31-21-9-5-4-8-19(21)23-24(31)27-25(29-28-23)33-16-22(32)26-20-11-10-18(15-17(20)2)30-13-6-7-14-30/h4-5,8-11,15H,3,6-7,12-14,16H2,1-2H3,(H,26,32).

What are the key properties of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 460.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46574397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).