5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one

C26H28FN5OS — CID 6411705

About 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one

5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 6411705) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one
• PubChem CID: 6411705
• Molecular Formula: C26H28FN5OS
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.20
• IUPAC Name: 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one
• SMILES: Cc1ccc2c(c1)c1nnc(SCCCCC(=O)N3CCCC3)nc1n2Cc1ccccc1F
• InChI: InChI=1S/C26H28FN5OS/c1-18-11-12-22-20(16-18)24-25(32(22)17-19-8-2-3-9-21(19)27)28-26(30-29-24)34-15-7-4-10-23(33)31-13-5-6-14-31/h2-3,8-9,11-12,16H,4-7,10,13-15,17H2,1H3
• InChIKey: VBUIQJGTSHLIDZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one?

The IUPAC name of 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one (CID 6411705) is 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one.

What is the SMILES notation for 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one?

The canonical SMILES for 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one is Cc1ccc2c(c1)c1nnc(SCCCCC(=O)N3CCCC3)nc1n2Cc1ccccc1F.

What is the InChIKey of 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one?

The InChIKey is VBUIQJGTSHLIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-18-11-12-22-20(16-18)24-25(32(22)17-19-8-2-3-9-21(19)27)28-26(30-29-24)34-15-7-4-10-23(33)31-13-5-6-14-31/h2-3,8-9,11-12,16H,4-7,10,13-15,17H2,1H3.

What are the key properties of 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one?

5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 477.61 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2-fluorophenyl)methyl]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 6411705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).