N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C34H35F3N6O2 — CID 66674870

About N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66674870) has the molecular formula C34H35F3N6O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66674870
• Molecular Formula: C34H35F3N6O2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN(CC)CCNCc1c[nH]c(C=C2C(=O)Nc3cc(Nc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc32)c1
• InChI: InChI=1S/C34H35F3N6O2/c1-3-43(4-2)14-13-38-20-22-15-28(39-21-22)18-30-29-12-11-27(19-31(29)42-33(30)45)40-25-9-6-10-26(17-25)41-32(44)23-7-5-8-24(16-23)34(35,36)37/h5-12,15-19,21,38-40H,3-4,13-14,20H2,1-2H3,(H,41,44)(H,42,45)
• InChIKey: WZGNSSCFKGQLDE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 101.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 66674870) is N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCNCc1c[nH]c(C=C2C(=O)Nc3cc(Nc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccc32)c1.

What is the InChIKey of N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WZGNSSCFKGQLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2/c1-3-43(4-2)14-13-38-20-22-15-28(39-21-22)18-30-29-12-11-27(19-31(29)42-33(30)45)40-25-9-6-10-26(17-25)41-32(44)23-7-5-8-24(16-23)34(35,36)37/h5-12,15-19,21,38-40H,3-4,13-14,20H2,1-2H3,(H,41,44)(H,42,45).

What are the key properties of N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 616.69 g/mol, XLogP of 6.95, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[[4-[[2-(diethylamino)ethylamino]methyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66674870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).