(E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide

C35H32F3N5O5 — CID 153403375

About (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide

(E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide (PubChem CID 153403375) has the molecular formula C35H32F3N5O5 and a molecular weight of 659.67 g/mol. Its IUPAC name is (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide.

Molecular Properties

• Compound Name: (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide
• PubChem CID: 153403375
• Molecular Formula: C35H32F3N5O5
• Molecular Weight: 659.67 g/mol
• Exact Mass: 659.24
• IUPAC Name: (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide
• SMILES: NC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.NC(=O)c1ccccc1F
• InChI: InChI=1S/C28H26F2N4O4.C7H6FNO/c29-20-12-11-19(22(30)15-20)17-38-24-8-4-6-18-14-21(32-27(18)24)16-34-13-5-7-23(28(34)37)33-26(36)10-3-1-2-9-25(31)35;8-6-4-2-1-3-5(6)7(9)10/h2,4-9,11-15,32H,1,3,10,16-17H2,(H2,31,35)(H,33,36);1-4H,(H2,9,10)/b9-2+
• InChIKey: ONRHEGWBVXHZAU-ZUKRFDGTSA-N
• XLogP: 5.31
• TPSA: 162.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide?

The IUPAC name of (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide (CID 153403375) is (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide.

What is the SMILES notation for (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide?

The canonical SMILES for (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide is NC(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.NC(=O)c1ccccc1F.

What is the InChIKey of (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide?

The InChIKey is ONRHEGWBVXHZAU-ZUKRFDGTSA-N. The full InChI is InChI=1S/C28H26F2N4O4.C7H6FNO/c29-20-12-11-19(22(30)15-20)17-38-24-8-4-6-18-14-21(32-27(18)24)16-34-13-5-7-23(28(34)37)33-26(36)10-3-1-2-9-25(31)35;8-6-4-2-1-3-5(6)7(9)10/h2,4-9,11-15,32H,1,3,10,16-17H2,(H2,31,35)(H,33,36);1-4H,(H2,9,10)/b9-2+;.

What are the key properties of (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide?

(E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide has a molecular weight of 659.67 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide;2-fluorobenzamide is sourced from PubChem (CID 153403375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).