3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid

C32H34FN5O4 — CID 90908776

About 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid

3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid (PubChem CID 90908776) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid
• PubChem CID: 90908776
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid
• SMILES: CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccc(CCC(=O)O)cc3)C3C(=O)Nc4cc(F)ccc43)cc2)CC1
• InChI: InChI=1S/C32H34FN5O4/c1-36-15-17-38(18-16-36)20-28(39)37(2)25-11-9-24(10-12-25)34-31(22-6-3-21(4-7-22)5-14-29(40)41)30-26-13-8-23(33)19-27(26)35-32(30)42/h3-4,6-13,19,30H,5,14-18,20H2,1-2H3,(H,35,42)(H,40,41)/b34-31+
• InChIKey: MBDYRQLFDZBNNA-WUVHBKSUSA-N
• XLogP: 3.91
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid (CID 90908776) is 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid is CN1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccc(CCC(=O)O)cc3)C3C(=O)Nc4cc(F)ccc43)cc2)CC1.

What is the InChIKey of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid?

The InChIKey is MBDYRQLFDZBNNA-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-36-15-17-38(18-16-36)20-28(39)37(2)25-11-9-24(10-12-25)34-31(22-6-3-21(4-7-22)5-14-29(40)41)30-26-13-8-23(33)19-27(26)35-32(30)42/h3-4,6-13,19,30H,5,14-18,20H2,1-2H3,(H,35,42)(H,40,41)/b34-31+.

What are the key properties of 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid?

3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid has a molecular weight of 571.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 90908776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).