N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide

C33H28F3N5O4 — CID 66674825

About N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66674825) has the molecular formula C33H28F3N5O4 and a molecular weight of 615.61 g/mol. Its IUPAC name is N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66674825
• Molecular Formula: C33H28F3N5O4
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.21
• IUPAC Name: N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(C(=O)c2c[nH]c(C=C3C(=O)Nc4cc(Oc5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccc43)c2)CC1
• InChI: InChI=1S/C33H28F3N5O4/c1-40-10-12-41(13-11-40)32(44)21-15-24(37-19-21)17-28-27-9-8-26(18-29(27)39-31(28)43)45-25-7-3-6-23(16-25)38-30(42)20-4-2-5-22(14-20)33(34,35)36/h2-9,14-19,37H,10-13H2,1H3,(H,38,42)(H,39,43)
• InChIKey: FPBLQTMPXAIQCF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 66674825) is N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(C(=O)c2c[nH]c(C=C3C(=O)Nc4cc(Oc5cccc(NC(=O)c6cccc(C(F)(F)F)c6)c5)ccc43)c2)CC1.

What is the InChIKey of N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FPBLQTMPXAIQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O4/c1-40-10-12-41(13-11-40)32(44)21-15-24(37-19-21)17-28-27-9-8-26(18-29(27)39-31(28)43)45-25-7-3-6-23(16-25)38-30(42)20-4-2-5-22(14-20)33(34,35)36/h2-9,14-19,37H,10-13H2,1H3,(H,38,42)(H,39,43).

What are the key properties of N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 615.61 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[[4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66674825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).