3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one

C27H29FN2O2 — CID 143773526

About 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one

3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one (PubChem CID 143773526) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
• PubChem CID: 143773526
• Molecular Formula: C27H29FN2O2
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.22
• IUPAC Name: 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one
• SMILES: C=C(CC)/C(=C\C=C/C)c1c(C(C)=O)n(Cc2cc(F)c[nH]c2=O)c2ccc(CC)cc12
• InChI: InChI=1S/C27H29FN2O2/c1-6-9-10-22(17(4)7-2)25-23-13-19(8-3)11-12-24(23)30(26(25)18(5)31)16-20-14-21(28)15-29-27(20)32/h6,9-15H,4,7-8,16H2,1-3,5H3,(H,29,32)/b9-6-,22-10+
• InChIKey: XGIDYBADCQBDSH-LIYBSYTOSA-N
• XLogP: 6.21
• TPSA: 54.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?

The IUPAC name of 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one (CID 143773526) is 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one.

What is the SMILES notation for 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?

The canonical SMILES for 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one is C=C(CC)/C(=C\C=C/C)c1c(C(C)=O)n(Cc2cc(F)c[nH]c2=O)c2ccc(CC)cc12.

What is the InChIKey of 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?

The InChIKey is XGIDYBADCQBDSH-LIYBSYTOSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-6-9-10-22(17(4)7-2)25-23-13-19(8-3)11-12-24(23)30(26(25)18(5)31)16-20-14-21(28)15-29-27(20)32/h6,9-15H,4,7-8,16H2,1-3,5H3,(H,29,32)/b9-6-,22-10+.

What are the key properties of 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one?

3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one has a molecular weight of 432.54 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetyl-5-ethyl-3-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]indol-1-yl]methyl]-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 143773526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).