[2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid

C28H30BN5O4 — CID 171641930

About [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid

[2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid (PubChem CID 171641930) has the molecular formula C28H30BN5O4 and a molecular weight of 511.39 g/mol. Its IUPAC name is [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid.

Molecular Properties

• Compound Name: [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid
• PubChem CID: 171641930
• Molecular Formula: C28H30BN5O4
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.24
• IUPAC Name: [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid
• SMILES: CN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B(O)O)ccc34)cc2)CC1
• InChI: InChI=1S/C28H30BN5O4/c1-33-13-15-34(16-14-33)18-25(35)30-21-8-10-22(11-9-21)31-27(19-5-3-2-4-6-19)26-23-12-7-20(29(37)38)17-24(23)32-28(26)36/h2-12,17,32,36-38H,13-16,18H2,1H3,(H,30,35)/b31-27+
• InChIKey: AOOKBZOQLSWCJH-TVKQRKNISA-N
• XLogP: 1.91
• TPSA: 124.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid?

The IUPAC name of [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid (CID 171641930) is [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid.

What is the SMILES notation for [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid?

The canonical SMILES for [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid is CN1CCN(CC(=O)Nc2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(B(O)O)ccc34)cc2)CC1.

What is the InChIKey of [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid?

The InChIKey is AOOKBZOQLSWCJH-TVKQRKNISA-N. The full InChI is InChI=1S/C28H30BN5O4/c1-33-13-15-34(16-14-33)18-25(35)30-21-8-10-22(11-9-21)31-27(19-5-3-2-4-6-19)26-23-12-7-20(29(37)38)17-24(23)32-28(26)36/h2-12,17,32,36-38H,13-16,18H2,1H3,(H,30,35)/b31-27+.

What are the key properties of [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid?

[2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid has a molecular weight of 511.39 g/mol, XLogP of 1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indol-6-yl]boronic acid is sourced from PubChem (CID 171641930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).