4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

C26H28BrN5O2S — CID 42737979

About 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one (PubChem CID 42737979) has the molecular formula C26H28BrN5O2S and a molecular weight of 554.51 g/mol. Its IUPAC name is 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
• PubChem CID: 42737979
• Molecular Formula: C26H28BrN5O2S
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.11
• IUPAC Name: 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)CC(C)O1
• InChI: InChI=1S/C26H28BrN5O2S/c1-17-14-31(15-18(2)34-17)23(33)8-5-13-35-26-28-25-24(29-30-26)21-6-3-4-7-22(21)32(25)16-19-9-11-20(27)12-10-19/h3-4,6-7,9-12,17-18H,5,8,13-16H2,1-2H3
• InChIKey: NLBRJRMWMPTJHV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

The IUPAC name of 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one (CID 42737979) is 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one.

What is the SMILES notation for 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

The canonical SMILES for 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one is CC1CN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)CC(C)O1.

What is the InChIKey of 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

The InChIKey is NLBRJRMWMPTJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O2S/c1-17-14-31(15-18(2)34-17)23(33)8-5-13-35-26-28-25-24(29-30-26)21-6-3-4-7-22(21)32(25)16-19-9-11-20(27)12-10-19/h3-4,6-7,9-12,17-18H,5,8,13-16H2,1-2H3.

What are the key properties of 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one has a molecular weight of 554.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one is sourced from PubChem (CID 42737979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).