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

C29H31BrN6O2S — CID 42658608

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

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 42658608) has the molecular formula C29H31BrN6O2S and a molecular weight of 607.58 g/mol. Its IUPAC name is 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-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-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 42658608
• Molecular Formula: C29H31BrN6O2S
• Molecular Weight: 607.58 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)CCN1C(=O)C1CC1
• InChI: InChI=1S/C29H31BrN6O2S/c1-19-17-34(14-15-35(19)28(38)21-10-11-21)25(37)7-4-16-39-29-31-27-26(32-33-29)23-5-2-3-6-24(23)36(27)18-20-8-12-22(30)13-9-20/h2-3,5-6,8-9,12-13,19,21H,4,7,10-11,14-18H2,1H3
• InChIKey: YSTAAKAHWXJOSK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	5.13
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-[4-(cyclopropanecarbonyl)-3-methylpiperazin-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-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one (CID 42658608) is 4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-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-[4-(cyclopropanecarbonyl)-3-methylpiperazin-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-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one is CC1CN(C(=O)CCCSc2nnc3c4ccccc4n(Cc4ccc(Br)cc4)c3n2)CCN1C(=O)C1CC1.

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

The InChIKey is YSTAAKAHWXJOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN6O2S/c1-19-17-34(14-15-35(19)28(38)21-10-11-21)25(37)7-4-16-39-29-31-27-26(32-33-29)23-5-2-3-6-24(23)36(27)18-20-8-12-22(30)13-9-20/h2-3,5-6,8-9,12-13,19,21H,4,7,10-11,14-18H2,1H3.

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

4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 607.58 g/mol, XLogP of 5.13, 8 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-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 42658608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).