3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

C30H30FN5O5 — CID 137199928

About 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (PubChem CID 137199928) has the molecular formula C30H30FN5O5 and a molecular weight of 559.60 g/mol. Its IUPAC name is 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
• PubChem CID: 137199928
• Molecular Formula: C30H30FN5O5
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.22
• IUPAC Name: 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
• SMILES: CN1CCN(CCONC(=O)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ccc34)cc2F)CC1
• InChI: InChI=1S/C30H30FN5O5/c1-35-11-13-36(14-12-35)15-16-41-34-28(37)22-10-8-21(18-24(22)31)32-27(19-5-3-2-4-6-19)26-23-9-7-20(30(39)40)17-25(23)33-29(26)38/h2-10,17-18,33,38H,11-16H2,1H3,(H,34,37)(H,39,40)/b32-27+
• InChIKey: YZICJPTXAIKGRU-QVAGMWBUSA-N
• XLogP: 3.79
• TPSA: 130.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?

The IUPAC name of 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (CID 137199928) is 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.

What is the SMILES notation for 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?

The canonical SMILES for 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is CN1CCN(CCONC(=O)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O)ccc34)cc2F)CC1.

What is the InChIKey of 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?

The InChIKey is YZICJPTXAIKGRU-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H30FN5O5/c1-35-11-13-36(14-12-35)15-16-41-34-28(37)22-10-8-21(18-24(22)31)32-27(19-5-3-2-4-6-19)26-23-9-7-20(30(39)40)17-25(23)33-29(26)38/h2-10,17-18,33,38H,11-16H2,1H3,(H,34,37)(H,39,40)/b32-27+.

What are the key properties of 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?

3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid has a molecular weight of 559.60 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxycarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is sourced from PubChem (CID 137199928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).