(E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide

C31H29F4N3O2 — CID 160921216

About (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide

(E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide (PubChem CID 160921216) has the molecular formula C31H29F4N3O2 and a molecular weight of 551.58 g/mol. Its IUPAC name is (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide.

Molecular Properties

• Compound Name: (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide
• PubChem CID: 160921216
• Molecular Formula: C31H29F4N3O2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.22
• IUPAC Name: (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide
• SMILES: CNC(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]cc(F)c3c2)cn1
• InChI: InChI=1S/C31H29F4N3O2/c1-36-28(39)11-7-2-3-8-16-40-29-15-13-23(19-38-29)30(22-12-14-27-24(17-22)26(32)20-37-27)25(18-31(33,34)35)21-9-5-4-6-10-21/h4-7,9-15,17,19-20,37H,2-3,8,16,18H2,1H3,(H,36,39)/b11-7+,30-25-
• InChIKey: SSBAULAXRKYYSD-GPUGNPRWSA-N
• XLogP: 7.46
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide?

The IUPAC name of (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide (CID 160921216) is (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide.

What is the SMILES notation for (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide?

The canonical SMILES for (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide is CNC(=O)/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]cc(F)c3c2)cn1.

What is the InChIKey of (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide?

The InChIKey is SSBAULAXRKYYSD-GPUGNPRWSA-N. The full InChI is InChI=1S/C31H29F4N3O2/c1-36-28(39)11-7-2-3-8-16-40-29-15-13-23(19-38-29)30(22-12-14-27-24(17-22)26(32)20-37-27)25(18-31(33,34)35)21-9-5-4-6-10-21/h4-7,9-15,17,19-20,37H,2-3,8,16,18H2,1H3,(H,36,39)/b11-7+,30-25-.

What are the key properties of (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide?

(E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide has a molecular weight of 551.58 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methyl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-enamide is sourced from PubChem (CID 160921216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).