1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone

C28H25F2NO — CID 143715950

About 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone

1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone (PubChem CID 143715950) has the molecular formula C28H25F2NO and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone
• PubChem CID: 143715950
• Molecular Formula: C28H25F2NO
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone
• SMILES: C=C(C)/C(=C\C=C/C)c1c(C(C)=O)n(Cc2ccccc2F)c2cc(F)c3c(c12)CC=C3
• InChI: InChI=1S/C28H25F2NO/c1-5-6-11-20(17(2)3)27-26-22-13-9-12-21(22)24(30)15-25(26)31(28(27)18(4)32)16-19-10-7-8-14-23(19)29/h5-12,14-15H,2,13,16H2,1,3-4H3/b6-5-,20-11+
• InChIKey: SBBFTVCISNTTDF-KNLMRNNNSA-N
• XLogP: 7.28
• TPSA: 22.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone?

The IUPAC name of 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone (CID 143715950) is 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone.

What is the SMILES notation for 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone?

The canonical SMILES for 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone is C=C(C)/C(=C\C=C/C)c1c(C(C)=O)n(Cc2ccccc2F)c2cc(F)c3c(c12)CC=C3.

What is the InChIKey of 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone?

The InChIKey is SBBFTVCISNTTDF-KNLMRNNNSA-N. The full InChI is InChI=1S/C28H25F2NO/c1-5-6-11-20(17(2)3)27-26-22-13-9-12-21(22)24(30)15-25(26)31(28(27)18(4)32)16-19-10-7-8-14-23(19)29/h5-12,14-15H,2,13,16H2,1,3-4H3/b6-5-,20-11+.

What are the key properties of 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone?

1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone has a molecular weight of 429.51 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-3-[(2-fluorophenyl)methyl]-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]-8H-cyclopenta[e]indol-2-yl]ethanone is sourced from PubChem (CID 143715950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).