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

C32H30BrN7O4S — CID 42658605

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

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 42658605) has the molecular formula C32H30BrN7O4S and a molecular weight of 688.61 g/mol. Its IUPAC name is 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 42658605
• Molecular Formula: C32H30BrN7O4S
• Molecular Weight: 688.61 g/mol
• Exact Mass: 687.13
• IUPAC Name: 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)CCN1C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H30BrN7O4S/c1-21-19-37(15-16-38(21)31(42)23-6-4-7-25(18-23)40(43)44)28(41)10-5-17-45-32-34-30-29(35-36-32)26-8-2-3-9-27(26)39(30)20-22-11-13-24(33)14-12-22/h2-4,6-9,11-14,18,21H,5,10,15-17,19-20H2,1H3
• InChIKey: AYRNQPHALVPSAH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 127.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one (CID 42658605) is 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one is CC1CN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)CCN1C(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is AYRNQPHALVPSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN7O4S/c1-21-19-37(15-16-38(21)31(42)23-6-4-7-25(18-23)40(43)44)28(41)10-5-17-45-32-34-30-29(35-36-32)26-8-2-3-9-27(26)39(30)20-22-11-13-24(33)14-12-22/h2-4,6-9,11-14,18,21H,5,10,15-17,19-20H2,1H3.

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

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 688.61 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42658605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).